(E,3S)-icos-4-en-1,14,19-triyn-3-ol

C20H28O — CID 162817405

IUPAC(E,3S)-icos-4-en-1,14,19-triyn-3-ol
SMILESC#CCCCC#CCCCCCCCC/C=C/[C@H](O)C#C
InChIInChI=1S/C20H28O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)4-2/h1-2,18-21H,5-7,10-17H2/b19-18+/t20-/m1/s1
InChIKeyHKCQWELWYDDSMN-LNEUUDGLSA-N
MW284.44 g/mol
LogP4.46
Rot. Bonds11

About (E,3S)-icos-4-en-1,14,19-triyn-3-ol

(E,3S)-icos-4-en-1,14,19-triyn-3-ol (PubChem CID 162817405) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is (E,3S)-icos-4-en-1,14,19-triyn-3-ol.

Molecular Properties

Compound Name(E,3S)-icos-4-en-1,14,19-triyn-3-ol
PubChem CID162817405
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name(E,3S)-icos-4-en-1,14,19-triyn-3-ol
SMILESC#CCCCC#CCCCCCCCC/C=C/[C@H](O)C#C
InChIInChI=1S/C20H28O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)4-2/h1-2,18-21H,5-7,10-17H2/b19-18+/t20-/m1/s1
InChIKeyHKCQWELWYDDSMN-LNEUUDGLSA-N
XLogP4.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.46
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 5281149
Falcarindiol
CID 5281148
(S)-Falcarinol
CID 5469789
(9E)-heptadeca-1,9-dien-4,6-diyn-3-ol
CID 5353620
Heptadeca-1,9-diene-4,6-diyne-3,8-diol
CID 5317309
(3S,4E,15Z)-docosa-4,15-dien-1-yn-3-ol
CID 5469777
Callyspongenol B
CID 10357825
Dendroarboreol B
CID 5469788
1,9-Heptadecadiene-4,6-diyne-3,8-diol
CID 6436239
Ginsenoyne J
CID 131752800
(3S,4E,16E,18S)-icosa-4,16-dien-1,19-diyne-3,18-diol
CID 11055776
(-)-Duryne
CID 24786700

Frequently Asked Questions

What is the IUPAC name of (E,3S)-icos-4-en-1,14,19-triyn-3-ol?
The IUPAC name of (E,3S)-icos-4-en-1,14,19-triyn-3-ol (CID 162817405) is (E,3S)-icos-4-en-1,14,19-triyn-3-ol.
What is the SMILES notation for (E,3S)-icos-4-en-1,14,19-triyn-3-ol?
The canonical SMILES for (E,3S)-icos-4-en-1,14,19-triyn-3-ol is C#CCCCC#CCCCCCCCC/C=C/[C@H](O)C#C.
What is the InChIKey of (E,3S)-icos-4-en-1,14,19-triyn-3-ol?
The InChIKey is HKCQWELWYDDSMN-LNEUUDGLSA-N. The full InChI is InChI=1S/C20H28O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)4-2/h1-2,18-21H,5-7,10-17H2/b19-18+/t20-/m1/s1.
What are the key properties of (E,3S)-icos-4-en-1,14,19-triyn-3-ol?
(E,3S)-icos-4-en-1,14,19-triyn-3-ol has a molecular weight of 284.44 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-icos-4-en-1,14,19-triyn-3-ol is sourced from PubChem (CID 162817405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).