3-(4,4-dimethylcyclohexyl)propanoic acid

C22H40O4 — CID 161463484

IUPAC3-(4,4-dimethylcyclohexyl)propanoic acid
SMILESCC1(C)CCC(CCC(=O)O)CC1.CC1(C)CCC(CCC(=O)O)CC1
InChIInChI=1S/2C11H20O2/c2*1-11(2)7-5-9(6-8-11)3-4-10(12)13/h2*9H,3-8H2,1-2H3,(H,12,13)
InChIKeyWCCUUCLQVUDCSR-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.14
Rot. Bonds6

About 3-(4,4-dimethylcyclohexyl)propanoic acid

3-(4,4-dimethylcyclohexyl)propanoic acid (PubChem CID 161463484) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 3-(4,4-dimethylcyclohexyl)propanoic acid.

Molecular Properties

Compound Name3-(4,4-dimethylcyclohexyl)propanoic acid
PubChem CID161463484
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name3-(4,4-dimethylcyclohexyl)propanoic acid
SMILESCC1(C)CCC(CCC(=O)O)CC1.CC1(C)CCC(CCC(=O)O)CC1
InChIInChI=1S/2C11H20O2/c2*1-11(2)7-5-9(6-8-11)3-4-10(12)13/h2*9H,3-8H2,1-2H3,(H,12,13)
InChIKeyWCCUUCLQVUDCSR-UHFFFAOYSA-N
XLogP6.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid
CID 18679127
calcium;3-cyclopentylpropanoic acid;hydride
CID 173013179
3-cyclohexylpropanoic acid;ethane;propane
CID 169257090
3-cyclohexyl-1-(4,4-dimethylcyclohexyl)propan-1-one
CID 114191901
3-[1-(2,2-dimethylcyclopentyl)piperidin-4-yl]propanoic acid
CID 79862181
3-(thian-4-yl)propanoic acid
CID 82411342
3-[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]propanoic acid
CID 65214064
3-[3,5-ditert-butyl-4-(hydroxymethyl)cyclohexyl]propanoic acid
CID 146207382
3-[1-(1-chloroethyl)piperidin-4-yl]propanoic acid
CID 89105983
3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid
CID 22567910
3-(3-aminocyclobutyl)propanoic acid
CID 136574712
3-cyclopropyl-1-(2,2,3,3-tetramethylcyclopropyl)propan-1-one
CID 114978161

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylcyclohexyl)propanoic acid?
The IUPAC name of 3-(4,4-dimethylcyclohexyl)propanoic acid (CID 161463484) is 3-(4,4-dimethylcyclohexyl)propanoic acid.
What is the SMILES notation for 3-(4,4-dimethylcyclohexyl)propanoic acid?
The canonical SMILES for 3-(4,4-dimethylcyclohexyl)propanoic acid is CC1(C)CCC(CCC(=O)O)CC1.CC1(C)CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-(4,4-dimethylcyclohexyl)propanoic acid?
The InChIKey is WCCUUCLQVUDCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20O2/c2*1-11(2)7-5-9(6-8-11)3-4-10(12)13/h2*9H,3-8H2,1-2H3,(H,12,13).
What are the key properties of 3-(4,4-dimethylcyclohexyl)propanoic acid?
3-(4,4-dimethylcyclohexyl)propanoic acid has a molecular weight of 368.56 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylcyclohexyl)propanoic acid is sourced from PubChem (CID 161463484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).