(3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol

C17H24O2 — CID 95790147

IUPAC(3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol
SMILESC=C[C@@H](O)C#CC#C/C=C/[C@@H](O)CCCCCCC
InChIInChI=1S/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+/t16-,17+/m1/s1
InChIKeyDSVMWGREWREVQQ-ODQHEUEKSA-N
MW260.38 g/mol
LogP2.82
Rot. Bonds8

About (3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol

(3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol (PubChem CID 95790147) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol.

Molecular Properties

Compound Name(3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol
PubChem CID95790147
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol
SMILESC=C[C@@H](O)C#CC#C/C=C/[C@@H](O)CCCCCCC
InChIInChI=1S/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+/t16-,17+/m1/s1
InChIKeyDSVMWGREWREVQQ-ODQHEUEKSA-N
XLogP2.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol?
The IUPAC name of (3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol (CID 95790147) is (3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol.
What is the SMILES notation for (3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol?
The canonical SMILES for (3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol is C=C[C@@H](O)C#CC#C/C=C/[C@@H](O)CCCCCCC.
What is the InChIKey of (3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol?
The InChIKey is DSVMWGREWREVQQ-ODQHEUEKSA-N. The full InChI is InChI=1S/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+/t16-,17+/m1/s1.
What are the key properties of (3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol?
(3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol has a molecular weight of 260.38 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol is sourced from PubChem (CID 95790147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).