4-butyl-1-cycloheptylcyclohexane-1-carboxylic acid

C18H32O2 — CID 82929194

IUPAC4-butyl-1-cycloheptylcyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(C(=O)O)(C2CCCCCC2)CC1
InChIInChI=1S/C18H32O2/c1-2-3-8-15-11-13-18(14-12-15,17(19)20)16-9-6-4-5-7-10-16/h15-16H,2-14H2,1H3,(H,19,20)
InChIKeyAFXHROIEFLOUPE-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.41
Rot. Bonds5

About 4-butyl-1-cycloheptylcyclohexane-1-carboxylic acid

4-butyl-1-cycloheptylcyclohexane-1-carboxylic acid (PubChem CID 82929194) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 4-butyl-1-cycloheptylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-butyl-1-cycloheptylcyclohexane-1-carboxylic acid
PubChem CID82929194
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name4-butyl-1-cycloheptylcyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(C(=O)O)(C2CCCCCC2)CC1
InChIInChI=1S/C18H32O2/c1-2-3-8-15-11-13-18(14-12-15,17(19)20)16-9-6-4-5-7-10-16/h15-16H,2-14H2,1H3,(H,19,20)
InChIKeyAFXHROIEFLOUPE-UHFFFAOYSA-N
XLogP5.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-cyclopentyl-4-propylcyclohexane-1-carboxylic acid
CID 79428277
1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid
CID 67791495
4-butyl-1-(oxolan-3-yl)cyclohexane-1-carboxylic acid
CID 79424913
4-chloro-1-(4-nonylcyclohexyl)cyclohexane-1-carboxylic acid
CID 57142273
1-(4-heptylcyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
CID 57220084
(4-butyl-1-cycloheptylcyclohexyl)methanamine
CID 82933672
1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid
CID 79428746
1-hydroxy-4-pentylcyclohexane-1-carboxylic acid
CID 118325551
4-butyl-1-octylcyclohexane-1-carboxylic acid
CID 63403164
4-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid
CID 79424914
4-(2-fluorophenyl)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
CID 67676280
4-propoxy-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
CID 57180748

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-cycloheptylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-butyl-1-cycloheptylcyclohexane-1-carboxylic acid (CID 82929194) is 4-butyl-1-cycloheptylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-butyl-1-cycloheptylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-butyl-1-cycloheptylcyclohexane-1-carboxylic acid is CCCCC1CCC(C(=O)O)(C2CCCCCC2)CC1.
What is the InChIKey of 4-butyl-1-cycloheptylcyclohexane-1-carboxylic acid?
The InChIKey is AFXHROIEFLOUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-2-3-8-15-11-13-18(14-12-15,17(19)20)16-9-6-4-5-7-10-16/h15-16H,2-14H2,1H3,(H,19,20).
What are the key properties of 4-butyl-1-cycloheptylcyclohexane-1-carboxylic acid?
4-butyl-1-cycloheptylcyclohexane-1-carboxylic acid has a molecular weight of 280.45 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-cycloheptylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 82929194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).