hentriaconta-12,14-diynoic acid

C31H54O2 — CID 134916943

IUPAChentriaconta-12,14-diynoic acid
SMILESCCCCCCCCCCCCCCCCC#CC#CCCCCCCCCCCC(=O)O
InChIInChI=1S/C31H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33/h2-16,21-30H2,1H3,(H,32,33)
InChIKeyJNALXNVDURNDSW-UHFFFAOYSA-N
MW458.77 g/mol
LogP9.85
Rot. Bonds24

About hentriaconta-12,14-diynoic acid

hentriaconta-12,14-diynoic acid (PubChem CID 134916943) has the molecular formula C31H54O2 and a molecular weight of 458.77 g/mol. Its IUPAC name is hentriaconta-12,14-diynoic acid.

Molecular Properties

Compound Namehentriaconta-12,14-diynoic acid
PubChem CID134916943
Molecular FormulaC31H54O2
Molecular Weight458.77 g/mol
Exact Mass458.41
IUPAC Namehentriaconta-12,14-diynoic acid
SMILESCCCCCCCCCCCCCCCCC#CC#CCCCCCCCCCCC(=O)O
InChIInChI=1S/C31H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33/h2-16,21-30H2,1H3,(H,32,33)
InChIKeyJNALXNVDURNDSW-UHFFFAOYSA-N
XLogP9.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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heptadeca-6,8-diynoic acid
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CID 89160943
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CID 16654690
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CID 87546312
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Frequently Asked Questions

What is the IUPAC name of hentriaconta-12,14-diynoic acid?
The IUPAC name of hentriaconta-12,14-diynoic acid (CID 134916943) is hentriaconta-12,14-diynoic acid.
What is the SMILES notation for hentriaconta-12,14-diynoic acid?
The canonical SMILES for hentriaconta-12,14-diynoic acid is CCCCCCCCCCCCCCCCC#CC#CCCCCCCCCCCC(=O)O.
What is the InChIKey of hentriaconta-12,14-diynoic acid?
The InChIKey is JNALXNVDURNDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33/h2-16,21-30H2,1H3,(H,32,33).
What are the key properties of hentriaconta-12,14-diynoic acid?
hentriaconta-12,14-diynoic acid has a molecular weight of 458.77 g/mol, XLogP of 9.85, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hentriaconta-12,14-diynoic acid is sourced from PubChem (CID 134916943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).