(3S,8E,10E)-pentadeca-8,10,14-trien-4,6-diyn-3-ol

C15H18O — CID 163013140

IUPAC(3S,8E,10E)-pentadeca-8,10,14-trien-4,6-diyn-3-ol
SMILESC=CCC/C=C/C=C/C#CC#C[C@@H](O)CC
InChIInChI=1S/C15H18O/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)4-2/h3,7-10,15-16H,1,4-6H2,2H3/b8-7+,10-9+/t15-/m0/s1
InChIKeyPPECZXSSUPUVQR-IMVYBZFCSA-N
MW214.31 g/mol
LogP2.84
Rot. Bonds5

About (3S,8E,10E)-pentadeca-8,10,14-trien-4,6-diyn-3-ol

(3S,8E,10E)-pentadeca-8,10,14-trien-4,6-diyn-3-ol (PubChem CID 163013140) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is (3S,8E,10E)-pentadeca-8,10,14-trien-4,6-diyn-3-ol.

Molecular Properties

Compound Name(3S,8E,10E)-pentadeca-8,10,14-trien-4,6-diyn-3-ol
PubChem CID163013140
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name(3S,8E,10E)-pentadeca-8,10,14-trien-4,6-diyn-3-ol
SMILESC=CCC/C=C/C=C/C#CC#C[C@@H](O)CC
InChIInChI=1S/C15H18O/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)4-2/h3,7-10,15-16H,1,4-6H2,2H3/b8-7+,10-9+/t15-/m0/s1
InChIKeyPPECZXSSUPUVQR-IMVYBZFCSA-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': 'isolated_alkene', '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 (3S,8E,10E)-pentadeca-8,10,14-trien-4,6-diyn-3-ol?
The IUPAC name of (3S,8E,10E)-pentadeca-8,10,14-trien-4,6-diyn-3-ol (CID 163013140) is (3S,8E,10E)-pentadeca-8,10,14-trien-4,6-diyn-3-ol.
What is the SMILES notation for (3S,8E,10E)-pentadeca-8,10,14-trien-4,6-diyn-3-ol?
The canonical SMILES for (3S,8E,10E)-pentadeca-8,10,14-trien-4,6-diyn-3-ol is C=CCC/C=C/C=C/C#CC#C[C@@H](O)CC.
What is the InChIKey of (3S,8E,10E)-pentadeca-8,10,14-trien-4,6-diyn-3-ol?
The InChIKey is PPECZXSSUPUVQR-IMVYBZFCSA-N. The full InChI is InChI=1S/C15H18O/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)4-2/h3,7-10,15-16H,1,4-6H2,2H3/b8-7+,10-9+/t15-/m0/s1.
What are the key properties of (3S,8E,10E)-pentadeca-8,10,14-trien-4,6-diyn-3-ol?
(3S,8E,10E)-pentadeca-8,10,14-trien-4,6-diyn-3-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 (3S,8E,10E)-pentadeca-8,10,14-trien-4,6-diyn-3-ol is sourced from PubChem (CID 163013140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).