Chemical ID: 4904951

CC(C)C(CCC(=O)O)(CCC(=O)O)C(=O)C
Chemical ID:
4904951
Name [?]:
4-acetyl-4-isopropyl-heptanedioic acid
SMILES [?]:
CC(C)C(CCC(=O)O)(CCC(=O)O)C(=O)C
InChi [?]:
InChI=1/C12H20O5/c1-8(2)12(9(3)13,6-4-10(14)15)7-5-11(16)17/h8H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,3,17,6,11,5,10,2,15,7,12,4,16,8,9,13,14/E:(1,2)(4,5)(6,7)(10,11)(14,15,16,17)/gE:(1,2)/rA:17nCCCCCCCOOCCCOOCOC/rB:s1;s2;s2;s4;s5;s6;d7;s7;s4;s10;s11;d12;s12;s4;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H20O5
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:6.72647
Area:433.629
Solvation:-4.11425
Coulombic:-57.5338
Bond Count [?]
All:16
Single:13
Double:3
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:244.284
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:0.96
LogP (Chemaxon):2.08

Name Annotations

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Descriptor Annotations

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