2-(6-chlorohexyl)icosanoic acid

C26H51ClO2 — CID 175197991

IUPAC2-(6-chlorohexyl)icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCl)C(=O)O
InChIInChI=1S/C26H51ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25(26(28)29)23-20-17-18-21-24-27/h25H,2-24H2,1H3,(H,28,29)
InChIKeyQSUNIKCWIRMZQI-UHFFFAOYSA-N
MW431.15 g/mol
LogP9.53
Rot. Bonds24

About 2-(6-chlorohexyl)icosanoic acid

2-(6-chlorohexyl)icosanoic acid (PubChem CID 175197991) has the molecular formula C26H51ClO2 and a molecular weight of 431.15 g/mol. Its IUPAC name is 2-(6-chlorohexyl)icosanoic acid.

Molecular Properties

Compound Name2-(6-chlorohexyl)icosanoic acid
PubChem CID175197991
Molecular FormulaC26H51ClO2
Molecular Weight431.15 g/mol
Exact Mass430.36
IUPAC Name2-(6-chlorohexyl)icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCl)C(=O)O
InChIInChI=1S/C26H51ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25(26(28)29)23-20-17-18-21-24-27/h25H,2-24H2,1H3,(H,28,29)
InChIKeyQSUNIKCWIRMZQI-UHFFFAOYSA-N
XLogP9.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.15
LogP ≤ 59.53
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

2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424
(2S)-2-butyldecanoic acid
CID 98176194

Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorohexyl)icosanoic acid?
The IUPAC name of 2-(6-chlorohexyl)icosanoic acid (CID 175197991) is 2-(6-chlorohexyl)icosanoic acid.
What is the SMILES notation for 2-(6-chlorohexyl)icosanoic acid?
The canonical SMILES for 2-(6-chlorohexyl)icosanoic acid is CCCCCCCCCCCCCCCCCCC(CCCCCCCl)C(=O)O.
What is the InChIKey of 2-(6-chlorohexyl)icosanoic acid?
The InChIKey is QSUNIKCWIRMZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25(26(28)29)23-20-17-18-21-24-27/h25H,2-24H2,1H3,(H,28,29).
What are the key properties of 2-(6-chlorohexyl)icosanoic acid?
2-(6-chlorohexyl)icosanoic acid has a molecular weight of 431.15 g/mol, XLogP of 9.53, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorohexyl)icosanoic acid is sourced from PubChem (CID 175197991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).