2-(3-chlorocyclohexyl)tetradecanoic acid

C20H37ClO2 — CID 57003487

IUPAC2-(3-chlorocyclohexyl)tetradecanoic acid
SMILESCCCCCCCCCCCCC(C(=O)O)C1CCCC(Cl)C1
InChIInChI=1S/C20H37ClO2/c1-2-3-4-5-6-7-8-9-10-11-15-19(20(22)23)17-13-12-14-18(21)16-17/h17-19H,2-16H2,1H3,(H,22,23)
InChIKeyLAXLRQBIXPRVKN-UHFFFAOYSA-N
MW344.97 g/mol
LogP6.80
Rot. Bonds13

About 2-(3-chlorocyclohexyl)tetradecanoic acid

2-(3-chlorocyclohexyl)tetradecanoic acid (PubChem CID 57003487) has the molecular formula C20H37ClO2 and a molecular weight of 344.97 g/mol. Its IUPAC name is 2-(3-chlorocyclohexyl)tetradecanoic acid.

Molecular Properties

Compound Name2-(3-chlorocyclohexyl)tetradecanoic acid
PubChem CID57003487
Molecular FormulaC20H37ClO2
Molecular Weight344.97 g/mol
Exact Mass344.25
IUPAC Name2-(3-chlorocyclohexyl)tetradecanoic acid
SMILESCCCCCCCCCCCCC(C(=O)O)C1CCCC(Cl)C1
InChIInChI=1S/C20H37ClO2/c1-2-3-4-5-6-7-8-9-10-11-15-19(20(22)23)17-13-12-14-18(21)16-17/h17-19H,2-16H2,1H3,(H,22,23)
InChIKeyLAXLRQBIXPRVKN-UHFFFAOYSA-N
XLogP6.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.97
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 99988049
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2-cyclobutylhexanoic acid
CID 102568246
2-cyclopropylnonanoic acid
CID 139682006
2-cyclopropylhexadecanoic acid
CID 67041212
2-cyclohexyl-4-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]butanoic acid
CID 160562637
1,2-dicyclohexylhexadecan-1-one
CID 142760088
2-(1-methylpiperidin-4-yl)hexanoic acid
CID 174928941
2-(1-propylpiperidin-4-yl)hexanoic acid
CID 142749143
2-cyclohexyl-12-hydroxyoctadecanamide
CID 174957428
2-(8-tricyclo[5.2.1.02,6]decanyl)hexanoic acid
CID 122684992

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorocyclohexyl)tetradecanoic acid?
The IUPAC name of 2-(3-chlorocyclohexyl)tetradecanoic acid (CID 57003487) is 2-(3-chlorocyclohexyl)tetradecanoic acid.
What is the SMILES notation for 2-(3-chlorocyclohexyl)tetradecanoic acid?
The canonical SMILES for 2-(3-chlorocyclohexyl)tetradecanoic acid is CCCCCCCCCCCCC(C(=O)O)C1CCCC(Cl)C1.
What is the InChIKey of 2-(3-chlorocyclohexyl)tetradecanoic acid?
The InChIKey is LAXLRQBIXPRVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37ClO2/c1-2-3-4-5-6-7-8-9-10-11-15-19(20(22)23)17-13-12-14-18(21)16-17/h17-19H,2-16H2,1H3,(H,22,23).
What are the key properties of 2-(3-chlorocyclohexyl)tetradecanoic acid?
2-(3-chlorocyclohexyl)tetradecanoic acid has a molecular weight of 344.97 g/mol, XLogP of 6.80, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorocyclohexyl)tetradecanoic acid is sourced from PubChem (CID 57003487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).