(3S,4E)-docosa-4,15-dien-1-yn-3-ol

C22H38O — CID 163029238

IUPAC(3S,4E)-docosa-4,15-dien-1-yn-3-ol
SMILESC#C[C@@H](O)/C=C/CCCCCCCCCC=CCCCCCC
InChIInChI=1S/C22H38O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)4-2/h2,9-10,20-23H,3,5-8,11-19H2,1H3/b10-9?,21-20+/t22-/m1/s1
InChIKeyHEXQBSKJVUFXNG-NVMCEKFISA-N
MW318.55 g/mol
LogP6.57
Rot. Bonds16

About (3S,4E)-docosa-4,15-dien-1-yn-3-ol

(3S,4E)-docosa-4,15-dien-1-yn-3-ol (PubChem CID 163029238) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is (3S,4E)-docosa-4,15-dien-1-yn-3-ol.

Molecular Properties

Compound Name(3S,4E)-docosa-4,15-dien-1-yn-3-ol
PubChem CID163029238
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name(3S,4E)-docosa-4,15-dien-1-yn-3-ol
SMILESC#C[C@@H](O)/C=C/CCCCCCCCCC=CCCCCCC
InChIInChI=1S/C22H38O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)4-2/h2,9-10,20-23H,3,5-8,11-19H2,1H3/b10-9?,21-20+/t22-/m1/s1
InChIKeyHEXQBSKJVUFXNG-NVMCEKFISA-N
XLogP6.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 56.57
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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Related Compounds

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CID 5469782
(3R,4E,26E,28R)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
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(3R,4E,11E,17E,28E,30R)-dotriaconta-4,11,17,28-tetraen-1,31-diyne-3,30-diol
CID 53262797
(3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
CID 162943598
(E,3R)-14-methyldocos-4-en-1-yn-3-ol
CID 10382264
(E)-16-methylicos-4-en-1-yn-3-ol
CID 5353332
19-methylicos-4-en-1-yn-3-ol
CID 1660
triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol
CID 54004088
(Z)-1-bromododec-4-en-1-yn-3-ol
CID 134856436
(3R,4E,13E,39E)-tritetraconta-4,13,39-trien-1,42-diyne-3,40-diol
CID 6442207

Frequently Asked Questions

What is the IUPAC name of (3S,4E)-docosa-4,15-dien-1-yn-3-ol?
The IUPAC name of (3S,4E)-docosa-4,15-dien-1-yn-3-ol (CID 163029238) is (3S,4E)-docosa-4,15-dien-1-yn-3-ol.
What is the SMILES notation for (3S,4E)-docosa-4,15-dien-1-yn-3-ol?
The canonical SMILES for (3S,4E)-docosa-4,15-dien-1-yn-3-ol is C#C[C@@H](O)/C=C/CCCCCCCCCC=CCCCCCC.
What is the InChIKey of (3S,4E)-docosa-4,15-dien-1-yn-3-ol?
The InChIKey is HEXQBSKJVUFXNG-NVMCEKFISA-N. The full InChI is InChI=1S/C22H38O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)4-2/h2,9-10,20-23H,3,5-8,11-19H2,1H3/b10-9?,21-20+/t22-/m1/s1.
What are the key properties of (3S,4E)-docosa-4,15-dien-1-yn-3-ol?
(3S,4E)-docosa-4,15-dien-1-yn-3-ol has a molecular weight of 318.55 g/mol, XLogP of 6.57, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E)-docosa-4,15-dien-1-yn-3-ol is sourced from PubChem (CID 163029238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).