(5E,7E,13E)-pentadeca-5,7,13-trien-9,11-diyn-1-ol

C15H18O — CID 15081404

IUPAC(5E,7E,13E)-pentadeca-5,7,13-trien-9,11-diyn-1-ol
SMILESC/C=C/C#CC#C/C=C/C=C/CCCCO
InChIInChI=1S/C15H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-3,8-11,16H,12-15H2,1H3/b3-2+,9-8+,11-10+
InChIKeyPHPKHTGDNORAIS-MMOYHAHMSA-N
MW214.31 g/mol
LogP2.84
Rot. Bonds5

About (5E,7E,13E)-pentadeca-5,7,13-trien-9,11-diyn-1-ol

(5E,7E,13E)-pentadeca-5,7,13-trien-9,11-diyn-1-ol (PubChem CID 15081404) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is (5E,7E,13E)-pentadeca-5,7,13-trien-9,11-diyn-1-ol.

Molecular Properties

Compound Name(5E,7E,13E)-pentadeca-5,7,13-trien-9,11-diyn-1-ol
PubChem CID15081404
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name(5E,7E,13E)-pentadeca-5,7,13-trien-9,11-diyn-1-ol
SMILESC/C=C/C#CC#C/C=C/C=C/CCCCO
InChIInChI=1S/C15H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-3,8-11,16H,12-15H2,1H3/b3-2+,9-8+,11-10+
InChIKeyPHPKHTGDNORAIS-MMOYHAHMSA-N
XLogP2.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,7E,13E)-pentadeca-5,7,13-trien-9,11-diyn-1-ol?
The IUPAC name of (5E,7E,13E)-pentadeca-5,7,13-trien-9,11-diyn-1-ol (CID 15081404) is (5E,7E,13E)-pentadeca-5,7,13-trien-9,11-diyn-1-ol.
What is the SMILES notation for (5E,7E,13E)-pentadeca-5,7,13-trien-9,11-diyn-1-ol?
The canonical SMILES for (5E,7E,13E)-pentadeca-5,7,13-trien-9,11-diyn-1-ol is C/C=C/C#CC#C/C=C/C=C/CCCCO.
What is the InChIKey of (5E,7E,13E)-pentadeca-5,7,13-trien-9,11-diyn-1-ol?
The InChIKey is PHPKHTGDNORAIS-MMOYHAHMSA-N. The full InChI is InChI=1S/C15H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-3,8-11,16H,12-15H2,1H3/b3-2+,9-8+,11-10+.
What are the key properties of (5E,7E,13E)-pentadeca-5,7,13-trien-9,11-diyn-1-ol?
(5E,7E,13E)-pentadeca-5,7,13-trien-9,11-diyn-1-ol has a molecular weight of 214.31 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E,13E)-pentadeca-5,7,13-trien-9,11-diyn-1-ol is sourced from PubChem (CID 15081404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).