1-cyclohexyl-1-pentylcyclohexane;2,3-difluoro-4-octoxybenzoic acid

C32H52F2O3 — CID 67843593

IUPAC1-cyclohexyl-1-pentylcyclohexane;2,3-difluoro-4-octoxybenzoic acid
SMILESCCCCCC1(C2CCCCC2)CCCCC1.CCCCCCCCOc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C17H32.C15H20F2O3/c1-2-3-8-13-17(14-9-5-10-15-17)16-11-6-4-7-12-16;1-2-3-4-5-6-7-10-20-12-9-8-11(15(18)19)13(16)14(12)17/h16H,2-15H2,1H3;8-9H,2-7,10H2,1H3,(H,18,19)
InChIKeyDCZCRKMLZAETHD-UHFFFAOYSA-N
MW522.76 g/mol
LogP10.50
Rot. Bonds14

About 1-cyclohexyl-1-pentylcyclohexane;2,3-difluoro-4-octoxybenzoic acid

1-cyclohexyl-1-pentylcyclohexane;2,3-difluoro-4-octoxybenzoic acid (PubChem CID 67843593) has the molecular formula C32H52F2O3 and a molecular weight of 522.76 g/mol. Its IUPAC name is 1-cyclohexyl-1-pentylcyclohexane;2,3-difluoro-4-octoxybenzoic acid.

Molecular Properties

Compound Name1-cyclohexyl-1-pentylcyclohexane;2,3-difluoro-4-octoxybenzoic acid
PubChem CID67843593
Molecular FormulaC32H52F2O3
Molecular Weight522.76 g/mol
Exact Mass522.39
IUPAC Name1-cyclohexyl-1-pentylcyclohexane;2,3-difluoro-4-octoxybenzoic acid
SMILESCCCCCC1(C2CCCCC2)CCCCC1.CCCCCCCCOc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C17H32.C15H20F2O3/c1-2-3-8-13-17(14-9-5-10-15-17)16-11-6-4-7-12-16;1-2-3-4-5-6-7-10-20-12-9-8-11(15(18)19)13(16)14(12)17/h16H,2-15H2,1H3;8-9H,2-7,10H2,1H3,(H,18,19)
InChIKeyDCZCRKMLZAETHD-UHFFFAOYSA-N
XLogP10.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.76
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-difluoro-4-hexoxyphenyl)cyclohexane-1-carboxylic acid
CID 172723761
(4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate
CID 54408431
(2,3-difluoro-4-pentoxyphenyl)-(4-methylcyclohexyl)methanone
CID 169027201
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid
CID 67899323
1-butyl-1-cycloheptylcycloheptane
CID 140610618
1-(4-butyl-4-cyclohexyl-1-heptylcyclohexyl)cyclohexane-1-carboxylic acid
CID 18607516
5-fluoro-2-nonoxybenzoic acid
CID 115297915
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
2-octadecoxyterephthalic acid
CID 142668937

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-pentylcyclohexane;2,3-difluoro-4-octoxybenzoic acid?
The IUPAC name of 1-cyclohexyl-1-pentylcyclohexane;2,3-difluoro-4-octoxybenzoic acid (CID 67843593) is 1-cyclohexyl-1-pentylcyclohexane;2,3-difluoro-4-octoxybenzoic acid.
What is the SMILES notation for 1-cyclohexyl-1-pentylcyclohexane;2,3-difluoro-4-octoxybenzoic acid?
The canonical SMILES for 1-cyclohexyl-1-pentylcyclohexane;2,3-difluoro-4-octoxybenzoic acid is CCCCCC1(C2CCCCC2)CCCCC1.CCCCCCCCOc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 1-cyclohexyl-1-pentylcyclohexane;2,3-difluoro-4-octoxybenzoic acid?
The InChIKey is DCZCRKMLZAETHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32.C15H20F2O3/c1-2-3-8-13-17(14-9-5-10-15-17)16-11-6-4-7-12-16;1-2-3-4-5-6-7-10-20-12-9-8-11(15(18)19)13(16)14(12)17/h16H,2-15H2,1H3;8-9H,2-7,10H2,1H3,(H,18,19).
What are the key properties of 1-cyclohexyl-1-pentylcyclohexane;2,3-difluoro-4-octoxybenzoic acid?
1-cyclohexyl-1-pentylcyclohexane;2,3-difluoro-4-octoxybenzoic acid has a molecular weight of 522.76 g/mol, XLogP of 10.50, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-pentylcyclohexane;2,3-difluoro-4-octoxybenzoic acid is sourced from PubChem (CID 67843593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).