15-chlorooctadecanoic acid

C18H35ClO2 — CID 101278160

IUPAC15-chlorooctadecanoic acid
SMILESCCCC(Cl)CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H35ClO2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h17H,2-16H2,1H3,(H,20,21)
InChIKeyIOWUQYSOIHVWQE-UHFFFAOYSA-N
MW318.93 g/mol
LogP6.55
Rot. Bonds16

About 15-chlorooctadecanoic acid

15-chlorooctadecanoic acid (PubChem CID 101278160) has the molecular formula C18H35ClO2 and a molecular weight of 318.93 g/mol. Its IUPAC name is 15-chlorooctadecanoic acid.

Molecular Properties

Compound Name15-chlorooctadecanoic acid
PubChem CID101278160
Molecular FormulaC18H35ClO2
Molecular Weight318.93 g/mol
Exact Mass318.23
IUPAC Name15-chlorooctadecanoic acid
SMILESCCCC(Cl)CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H35ClO2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h17H,2-16H2,1H3,(H,20,21)
InChIKeyIOWUQYSOIHVWQE-UHFFFAOYSA-N
XLogP6.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.93
LogP ≤ 56.55
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

21-chlorotricosanoic acid
CID 88635838
(7R,8R)-7,8-dichlorohexadecanoic acid
CID 98055141
3-chloroheptane;hexanedioic acid
CID 175529781
(9R,10R)-9,10-dichlorotetradecanoic acid
CID 101341921
11-aminotetradecanoic acid
CID 87305919
6-chloro-8-sulfanyloctanoic acid
CID 19381316
24-hydroxyheptacosanoic acid
CID 169277120
chloromethyl 7-chlorodecanoate
CID 543786
16,19-dihydroxydocosanoic acid
CID 169277473
4-chloropentadecane
CID 63459834
4-chlorotridecane
CID 63460920
23-pentylpentatetracontanedioic acid
CID 141048477

Frequently Asked Questions

What is the IUPAC name of 15-chlorooctadecanoic acid?
The IUPAC name of 15-chlorooctadecanoic acid (CID 101278160) is 15-chlorooctadecanoic acid.
What is the SMILES notation for 15-chlorooctadecanoic acid?
The canonical SMILES for 15-chlorooctadecanoic acid is CCCC(Cl)CCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 15-chlorooctadecanoic acid?
The InChIKey is IOWUQYSOIHVWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35ClO2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h17H,2-16H2,1H3,(H,20,21).
What are the key properties of 15-chlorooctadecanoic acid?
15-chlorooctadecanoic acid has a molecular weight of 318.93 g/mol, XLogP of 6.55, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chlorooctadecanoic acid is sourced from PubChem (CID 101278160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).