1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid

C17H32O2 — CID 65423946

IUPAC1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCCCCCCCC1(C(=O)O)CCC(C(C)C)CC1
InChIInChI=1S/C17H32O2/c1-4-5-6-7-8-11-17(16(18)19)12-9-15(10-13-17)14(2)3/h14-15H,4-13H2,1-3H3,(H,18,19)
InChIKeyAXDWEZFTGPLVKB-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.26
Rot. Bonds8

About 1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid

1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 65423946) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID65423946
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCCCCCCCC1(C(=O)O)CCC(C(C)C)CC1
InChIInChI=1S/C17H32O2/c1-4-5-6-7-8-11-17(16(18)19)12-9-15(10-13-17)14(2)3/h14-15H,4-13H2,1-3H3,(H,18,19)
InChIKeyAXDWEZFTGPLVKB-UHFFFAOYSA-N
XLogP5.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.26
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

1-pentyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65425689
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
4-butyl-1-octylcyclohexane-1-carboxylic acid
CID 63403164
1-pent-4-enyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 79429426
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
1-octylcyclononane-1-carboxylic acid
CID 71245674
1-butyl-4-methylcyclohexane-1-carboxylic acid
CID 65395323
1-(2-hydroxybutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 79429049
1-pent-3-ynyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 104813004
1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile
CID 65424660
4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxylic acid
CID 116627842
4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid
CID 107007922

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid (CID 65423946) is 1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid is CCCCCCCC1(C(=O)O)CCC(C(C)C)CC1.
What is the InChIKey of 1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is AXDWEZFTGPLVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-4-5-6-7-8-11-17(16(18)19)12-9-15(10-13-17)14(2)3/h14-15H,4-13H2,1-3H3,(H,18,19).
What are the key properties of 1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid?
1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 268.44 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65423946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).