(E,3S)-henicos-4-en-1-yn-3-ol

C21H38O — CID 5469782

IUPAC(E,3S)-henicos-4-en-1-yn-3-ol
SMILESC#C[C@@H](O)/C=C/CCCCCCCCCCCCCCCC
InChIInChI=1S/C21H38O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)4-2/h2,19-22H,3,5-18H2,1H3/b20-19+/t21-/m1/s1
InChIKeyHVQYKJVJIUKLMD-RABMLOOZSA-N
MW306.53 g/mol
LogP6.41
Rot. Bonds16

About (E,3S)-henicos-4-en-1-yn-3-ol

(E,3S)-henicos-4-en-1-yn-3-ol (PubChem CID 5469782) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is (E,3S)-henicos-4-en-1-yn-3-ol.

Molecular Properties

Compound Name(E,3S)-henicos-4-en-1-yn-3-ol
PubChem CID5469782
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name(E,3S)-henicos-4-en-1-yn-3-ol
SMILESC#C[C@@H](O)/C=C/CCCCCCCCCCCCCCCC
InChIInChI=1S/C21H38O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)4-2/h2,19-22H,3,5-18H2,1H3/b20-19+/t21-/m1/s1
InChIKeyHVQYKJVJIUKLMD-RABMLOOZSA-N
XLogP6.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.41
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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tricosa-4,16-dien-1-yn-3-ol
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(E,3R)-14-methyldocos-4-en-1-yn-3-ol
CID 10382264
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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)-16-methylicos-4-en-1-yn-3-ol
CID 5353332
19-methylicos-4-en-1-yn-3-ol
CID 1660
(Z)-1-bromododec-4-en-1-yn-3-ol
CID 134856436
undec-3-en-2-ol
CID 174515693
triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol
CID 54004088

Frequently Asked Questions

What is the IUPAC name of (E,3S)-henicos-4-en-1-yn-3-ol?
The IUPAC name of (E,3S)-henicos-4-en-1-yn-3-ol (CID 5469782) is (E,3S)-henicos-4-en-1-yn-3-ol.
What is the SMILES notation for (E,3S)-henicos-4-en-1-yn-3-ol?
The canonical SMILES for (E,3S)-henicos-4-en-1-yn-3-ol is C#C[C@@H](O)/C=C/CCCCCCCCCCCCCCCC.
What is the InChIKey of (E,3S)-henicos-4-en-1-yn-3-ol?
The InChIKey is HVQYKJVJIUKLMD-RABMLOOZSA-N. The full InChI is InChI=1S/C21H38O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)4-2/h2,19-22H,3,5-18H2,1H3/b20-19+/t21-/m1/s1.
What are the key properties of (E,3S)-henicos-4-en-1-yn-3-ol?
(E,3S)-henicos-4-en-1-yn-3-ol has a molecular weight of 306.53 g/mol, XLogP of 6.41, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-henicos-4-en-1-yn-3-ol is sourced from PubChem (CID 5469782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).