(3S,4E,15Z)-21-methyldocosa-4,15-dien-1-yn-3-ol

C23H40O — CID 5469780

IUPAC(3S,4E,15Z)-21-methyldocosa-4,15-dien-1-yn-3-ol
SMILESC#C[C@@H](O)/C=C/CCCCCCCCC/C=C\CCCCC(C)C
InChIInChI=1S/C23H40O/c1-4-23(24)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22(2)3/h1,10,12,19,21-24H,5-9,11,13-18,20H2,2-3H3/b12-10-,21-19+/t23-/m1/s1
InChIKeySHZQEBVNRJHIDY-FMHRVBLCSA-N
MW332.57 g/mol
LogP6.82
Rot. Bonds16

About (3S,4E,15Z)-21-methyldocosa-4,15-dien-1-yn-3-ol

(3S,4E,15Z)-21-methyldocosa-4,15-dien-1-yn-3-ol (PubChem CID 5469780) has the molecular formula C23H40O and a molecular weight of 332.57 g/mol. Its IUPAC name is (3S,4E,15Z)-21-methyldocosa-4,15-dien-1-yn-3-ol.

Molecular Properties

Compound Name(3S,4E,15Z)-21-methyldocosa-4,15-dien-1-yn-3-ol
PubChem CID5469780
Molecular FormulaC23H40O
Molecular Weight332.57 g/mol
Exact Mass332.31
IUPAC Name(3S,4E,15Z)-21-methyldocosa-4,15-dien-1-yn-3-ol
SMILESC#C[C@@H](O)/C=C/CCCCCCCCC/C=C\CCCCC(C)C
InChIInChI=1S/C23H40O/c1-4-23(24)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22(2)3/h1,10,12,19,21-24H,5-9,11,13-18,20H2,2-3H3/b12-10-,21-19+/t23-/m1/s1
InChIKeySHZQEBVNRJHIDY-FMHRVBLCSA-N
XLogP6.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.57
LogP ≤ 56.82
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4E,15Z)-21-methyldocosa-4,15-dien-1-yn-3-ol?
The IUPAC name of (3S,4E,15Z)-21-methyldocosa-4,15-dien-1-yn-3-ol (CID 5469780) is (3S,4E,15Z)-21-methyldocosa-4,15-dien-1-yn-3-ol.
What is the SMILES notation for (3S,4E,15Z)-21-methyldocosa-4,15-dien-1-yn-3-ol?
The canonical SMILES for (3S,4E,15Z)-21-methyldocosa-4,15-dien-1-yn-3-ol is C#C[C@@H](O)/C=C/CCCCCCCCC/C=C\CCCCC(C)C.
What is the InChIKey of (3S,4E,15Z)-21-methyldocosa-4,15-dien-1-yn-3-ol?
The InChIKey is SHZQEBVNRJHIDY-FMHRVBLCSA-N. The full InChI is InChI=1S/C23H40O/c1-4-23(24)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22(2)3/h1,10,12,19,21-24H,5-9,11,13-18,20H2,2-3H3/b12-10-,21-19+/t23-/m1/s1.
What are the key properties of (3S,4E,15Z)-21-methyldocosa-4,15-dien-1-yn-3-ol?
(3S,4E,15Z)-21-methyldocosa-4,15-dien-1-yn-3-ol has a molecular weight of 332.57 g/mol, XLogP of 6.82, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E,15Z)-21-methyldocosa-4,15-dien-1-yn-3-ol is sourced from PubChem (CID 5469780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).