12-[(8E)-cyclohexadec-8-en-1-yl]dodecanoic acid

C28H52O2 — CID 67740189

IUPAC12-[(8E)-cyclohexadec-8-en-1-yl]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCC1CCCCCC/C=C/CCCCCCC1
InChIInChI=1S/C28H52O2/c29-28(30)26-22-18-14-10-6-9-13-17-21-25-27-23-19-15-11-7-4-2-1-3-5-8-12-16-20-24-27/h1-2,27H,3-26H2,(H,29,30)/b2-1+
InChIKeyBJFCVCVTAHZWDK-OWOJBTEDSA-N
MW420.72 g/mol
LogP9.62
Rot. Bonds12

About 12-[(8E)-cyclohexadec-8-en-1-yl]dodecanoic acid

12-[(8E)-cyclohexadec-8-en-1-yl]dodecanoic acid (PubChem CID 67740189) has the molecular formula C28H52O2 and a molecular weight of 420.72 g/mol. Its IUPAC name is 12-[(8E)-cyclohexadec-8-en-1-yl]dodecanoic acid.

Molecular Properties

Compound Name12-[(8E)-cyclohexadec-8-en-1-yl]dodecanoic acid
PubChem CID67740189
Molecular FormulaC28H52O2
Molecular Weight420.72 g/mol
Exact Mass420.40
IUPAC Name12-[(8E)-cyclohexadec-8-en-1-yl]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCC1CCCCCC/C=C/CCCCCCC1
InChIInChI=1S/C28H52O2/c29-28(30)26-22-18-14-10-6-9-13-17-21-25-27-23-19-15-11-7-4-2-1-3-5-8-12-16-20-24-27/h1-2,27H,3-26H2,(H,29,30)/b2-1+
InChIKeyBJFCVCVTAHZWDK-OWOJBTEDSA-N
XLogP9.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.72
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(Z)-18-cyclohexyloctadec-9-enoic acid
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CID 173062750
CID 131865884
CID 131865884
18-cyclohexyloctadecanamide
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Frequently Asked Questions

What is the IUPAC name of 12-[(8E)-cyclohexadec-8-en-1-yl]dodecanoic acid?
The IUPAC name of 12-[(8E)-cyclohexadec-8-en-1-yl]dodecanoic acid (CID 67740189) is 12-[(8E)-cyclohexadec-8-en-1-yl]dodecanoic acid.
What is the SMILES notation for 12-[(8E)-cyclohexadec-8-en-1-yl]dodecanoic acid?
The canonical SMILES for 12-[(8E)-cyclohexadec-8-en-1-yl]dodecanoic acid is O=C(O)CCCCCCCCCCCC1CCCCCC/C=C/CCCCCCC1.
What is the InChIKey of 12-[(8E)-cyclohexadec-8-en-1-yl]dodecanoic acid?
The InChIKey is BJFCVCVTAHZWDK-OWOJBTEDSA-N. The full InChI is InChI=1S/C28H52O2/c29-28(30)26-22-18-14-10-6-9-13-17-21-25-27-23-19-15-11-7-4-2-1-3-5-8-12-16-20-24-27/h1-2,27H,3-26H2,(H,29,30)/b2-1+.
What are the key properties of 12-[(8E)-cyclohexadec-8-en-1-yl]dodecanoic acid?
12-[(8E)-cyclohexadec-8-en-1-yl]dodecanoic acid has a molecular weight of 420.72 g/mol, XLogP of 9.62, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(8E)-cyclohexadec-8-en-1-yl]dodecanoic acid is sourced from PubChem (CID 67740189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).