1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid

C19H34O2 — CID 67791495

IUPAC1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCC1CCC(C2(C(=O)O)CCCCC2)CC1
InChIInChI=1S/C19H34O2/c1-2-3-4-6-9-16-10-12-17(13-11-16)19(18(20)21)14-7-5-8-15-19/h16-17H,2-15H2,1H3,(H,20,21)
InChIKeyZMVHLGDRLARPFQ-UHFFFAOYSA-N
MW294.48 g/mol
LogP5.80
Rot. Bonds7

About 1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid

1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid (PubChem CID 67791495) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid
PubChem CID67791495
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCC1CCC(C2(C(=O)O)CCCCC2)CC1
InChIInChI=1S/C19H34O2/c1-2-3-4-6-9-16-10-12-17(13-11-16)19(18(20)21)14-7-5-8-15-19/h16-17H,2-15H2,1H3,(H,20,21)
InChIKeyZMVHLGDRLARPFQ-UHFFFAOYSA-N
XLogP5.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-cycloheptylcyclohexane-1-carboxylic acid
CID 82929194
1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid
CID 79428746
4-(2-fluorophenyl)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
CID 67676280
1-cyclopentyl-4-propylcyclohexane-1-carboxylic acid
CID 79428277
heptylcyclohexane;propan-2-one
CID 143570854
4-propoxy-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
CID 57180748
1-hydroxy-4-pentylcyclohexane-1-carboxylic acid
CID 118325551
(3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 18940082
tetradecane;undecylcyclopropane
CID 173215670
octadecane;pentadecylcyclopropane
CID 173301851

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid (CID 67791495) is 1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid is CCCCCCC1CCC(C2(C(=O)O)CCCCC2)CC1.
What is the InChIKey of 1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid?
The InChIKey is ZMVHLGDRLARPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O2/c1-2-3-4-6-9-16-10-12-17(13-11-16)19(18(20)21)14-7-5-8-15-19/h16-17H,2-15H2,1H3,(H,20,21).
What are the key properties of 1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid?
1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid has a molecular weight of 294.48 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67791495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).