1-(2-hydroxycycloheptyl)-4,4-dimethylcyclohexane-1-carboxylic acid

C16H28O3 — CID 79428358

IUPAC1-(2-hydroxycycloheptyl)-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)CCC(C(=O)O)(C2CCCCCC2O)CC1
InChIInChI=1S/C16H28O3/c1-15(2)8-10-16(11-9-15,14(18)19)12-6-4-3-5-7-13(12)17/h12-13,17H,3-11H2,1-2H3,(H,18,19)
InChIKeyACWQCCILPDWWRG-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.60
Rot. Bonds2

About 1-(2-hydroxycycloheptyl)-4,4-dimethylcyclohexane-1-carboxylic acid

1-(2-hydroxycycloheptyl)-4,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 79428358) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-(2-hydroxycycloheptyl)-4,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxycycloheptyl)-4,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID79428358
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name1-(2-hydroxycycloheptyl)-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)CCC(C(=O)O)(C2CCCCCC2O)CC1
InChIInChI=1S/C16H28O3/c1-15(2)8-10-16(11-9-15,14(18)19)12-6-4-3-5-7-13(12)17/h12-13,17H,3-11H2,1-2H3,(H,18,19)
InChIKeyACWQCCILPDWWRG-UHFFFAOYSA-N
XLogP3.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-hydroxycycloheptyl)cyclooctane-1-carboxylic acid
CID 80611955
1-(2-hydroxycycloheptyl)-4-methylcyclohexane-1-carboxylic acid
CID 79425753
1-(2-hydroxycyclopentyl)cyclohexane-1-carboxylic acid
CID 79426205
3-ethyl-1-(2-hydroxycycloheptyl)cyclopentane-1-carboxylic acid
CID 79429347
3-(2-hydroxycycloheptyl)-2-methyloxolane-3-carboxylic acid
CID 114533925
3-(2-hydroxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 103719547
(4S,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 143298757
1-cycloheptyl-3-hydroxycyclobutane-1-carboxylic acid
CID 115027968
1-(3,5-dimethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 79428456
3-(2-hydroxycyclohexyl)-2,4-dihydrochromene-3-carboxylic acid
CID 79428973
(1R,3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-pentalene-1,3a-dicarboxylic acid
CID 1224958
1-(10a-acetyl-1,2,3,4,4a,4b,5,6,7,8,9,10-dodecahydrophenanthren-8a-yl)ethanone
CID 18519297

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxycycloheptyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-hydroxycycloheptyl)-4,4-dimethylcyclohexane-1-carboxylic acid (CID 79428358) is 1-(2-hydroxycycloheptyl)-4,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxycycloheptyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-hydroxycycloheptyl)-4,4-dimethylcyclohexane-1-carboxylic acid is CC1(C)CCC(C(=O)O)(C2CCCCCC2O)CC1.
What is the InChIKey of 1-(2-hydroxycycloheptyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is ACWQCCILPDWWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-15(2)8-10-16(11-9-15,14(18)19)12-6-4-3-5-7-13(12)17/h12-13,17H,3-11H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-hydroxycycloheptyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
1-(2-hydroxycycloheptyl)-4,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 268.40 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxycycloheptyl)-4,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79428358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).