(10E)-heptadeca-1,10-dien-4,6-diyne-3,8,9-triol

C17H24O3 — CID 6475018

IUPAC(10E)-heptadeca-1,10-dien-4,6-diyne-3,8,9-triol
SMILESCCCCCC/C=C/C(C(C#CC#CC(C=C)O)O)O
InChIInChI=1S/C17H24O3/c1-3-5-6-7-8-9-13-16(19)17(20)14-11-10-12-15(18)4-2/h4,9,13,15-20H,2-3,5-8H2,1H3/b13-9+
InChIKeyJKOCBLSUHOIHCL-UKTHLTGXSA-N
MW276.40 g/mol
LogP3.00
Rot. Bonds9

About (10E)-heptadeca-1,10-dien-4,6-diyne-3,8,9-triol

(10E)-heptadeca-1,10-dien-4,6-diyne-3,8,9-triol (PubChem CID 6475018) has the molecular formula C17H24O3 and a molecular weight of 276.40 g/mol. Its IUPAC name is (10E)-heptadeca-1,10-dien-4,6-diyne-3,8,9-triol.

Molecular Properties

Compound Name(10E)-heptadeca-1,10-dien-4,6-diyne-3,8,9-triol
PubChem CID6475018
Molecular FormulaC17H24O3
Molecular Weight276.40 g/mol
Exact Mass276.17
IUPAC Name(10E)-heptadeca-1,10-dien-4,6-diyne-3,8,9-triol
SMILESCCCCCC/C=C/C(C(C#CC#CC(C=C)O)O)O
InChIInChI=1S/C17H24O3/c1-3-5-6-7-8-9-13-16(19)17(20)14-11-10-12-15(18)4-2/h4,9,13,15-20H,2-3,5-8H2,1H3/b13-9+
InChIKeyJKOCBLSUHOIHCL-UKTHLTGXSA-N
XLogP3.00
TPSA60.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity424

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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1,9-Heptadecadiene-4,6-diyne-3,8-diol
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Ginsenoyne J
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Heptadeca-1,9-diene-4,6-diyne-3,8-diol
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(9E)-heptadeca-1,9-dien-4,6-diyn-3-ol
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(3S,4E,16E,18S)-icosa-4,16-dien-1,19-diyne-3,18-diol
CID 11055776
(3R,4E,16E,18R)-icosa-4,16-dien-1,19-diyne-3,18-diol
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Virol B
CID 10753985

Frequently Asked Questions

What is the IUPAC name of (10E)-heptadeca-1,10-dien-4,6-diyne-3,8,9-triol?
The IUPAC name of (10E)-heptadeca-1,10-dien-4,6-diyne-3,8,9-triol (CID 6475018) is (10E)-heptadeca-1,10-dien-4,6-diyne-3,8,9-triol.
What is the SMILES notation for (10E)-heptadeca-1,10-dien-4,6-diyne-3,8,9-triol?
The canonical SMILES for (10E)-heptadeca-1,10-dien-4,6-diyne-3,8,9-triol is CCCCCC/C=C/C(C(C#CC#CC(C=C)O)O)O.
What is the InChIKey of (10E)-heptadeca-1,10-dien-4,6-diyne-3,8,9-triol?
The InChIKey is JKOCBLSUHOIHCL-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-5-6-7-8-9-13-16(19)17(20)14-11-10-12-15(18)4-2/h4,9,13,15-20H,2-3,5-8H2,1H3/b13-9+.
What are the key properties of (10E)-heptadeca-1,10-dien-4,6-diyne-3,8,9-triol?
(10E)-heptadeca-1,10-dien-4,6-diyne-3,8,9-triol has a molecular weight of 276.40 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-heptadeca-1,10-dien-4,6-diyne-3,8,9-triol is sourced from PubChem (CID 6475018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).