(Z,5S)-19-methylicos-3-en-1-yn-5-ol

C21H38O — CID 171118599

IUPAC(Z,5S)-19-methylicos-3-en-1-yn-5-ol
SMILESC#C/C=C\[C@@H](O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C21H38O/c1-4-5-18-21(22)19-16-14-12-10-8-6-7-9-11-13-15-17-20(2)3/h1,5,18,20-22H,6-17,19H2,2-3H3/b18-5-/t21-/m1/s1
InChIKeyQVVZWDPMUWFKLC-OJADOOIQSA-N
MW306.53 g/mol
LogP6.26
Rot. Bonds15

About (Z,5S)-19-methylicos-3-en-1-yn-5-ol

(Z,5S)-19-methylicos-3-en-1-yn-5-ol (PubChem CID 171118599) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is (Z,5S)-19-methylicos-3-en-1-yn-5-ol.

Molecular Properties

Compound Name(Z,5S)-19-methylicos-3-en-1-yn-5-ol
PubChem CID171118599
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name(Z,5S)-19-methylicos-3-en-1-yn-5-ol
SMILESC#C/C=C\[C@@H](O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C21H38O/c1-4-5-18-21(22)19-16-14-12-10-8-6-7-9-11-13-15-17-20(2)3/h1,5,18,20-22H,6-17,19H2,2-3H3/b18-5-/t21-/m1/s1
InChIKeyQVVZWDPMUWFKLC-OJADOOIQSA-N
XLogP6.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(E,3S)-19-methylicos-4-en-1-yn-3-ol
CID 5469779
(3S,4E,15Z)-21-methyldocosa-4,15-dien-1-yn-3-ol
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(E,3S)-14-methyldocos-4-en-1-yn-3-ol
CID 5469781
(E,3R)-16-methylicos-4-en-1-yn-3-ol
CID 9995341
(E,3R)-19-methylicos-4-en-1-yn-3-ol
CID 10063778
Strongylodiol C
CID 10548347
(E,3R)-14-methyldocos-4-en-1-yn-3-ol
CID 10382264
(2E,6E,11S,12R)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-1,12-diol
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Dideoxypetrosynol E
CID 44558967

Frequently Asked Questions

What is the IUPAC name of (Z,5S)-19-methylicos-3-en-1-yn-5-ol?
The IUPAC name of (Z,5S)-19-methylicos-3-en-1-yn-5-ol (CID 171118599) is (Z,5S)-19-methylicos-3-en-1-yn-5-ol.
What is the SMILES notation for (Z,5S)-19-methylicos-3-en-1-yn-5-ol?
The canonical SMILES for (Z,5S)-19-methylicos-3-en-1-yn-5-ol is C#C/C=C\[C@@H](O)CCCCCCCCCCCCCC(C)C.
What is the InChIKey of (Z,5S)-19-methylicos-3-en-1-yn-5-ol?
The InChIKey is QVVZWDPMUWFKLC-OJADOOIQSA-N. The full InChI is InChI=1S/C21H38O/c1-4-5-18-21(22)19-16-14-12-10-8-6-7-9-11-13-15-17-20(2)3/h1,5,18,20-22H,6-17,19H2,2-3H3/b18-5-/t21-/m1/s1.
What are the key properties of (Z,5S)-19-methylicos-3-en-1-yn-5-ol?
(Z,5S)-19-methylicos-3-en-1-yn-5-ol has a molecular weight of 306.53 g/mol, XLogP of 6.26, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5S)-19-methylicos-3-en-1-yn-5-ol is sourced from PubChem (CID 171118599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).