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

C15H20O2 — CID 162945435

IUPAC(3S,8E,10R)-pentadeca-1,8-dien-4,6-diyne-3,10-diol
SMILESC=C[C@H](O)C#CC#C/C=C/[C@H](O)CCCCC
InChIInChI=1S/C15H20O2/c1-3-5-8-12-15(17)13-10-7-6-9-11-14(16)4-2/h4,10,13-17H,2-3,5,8,12H2,1H3/b13-10+/t14-,15+/m0/s1
InChIKeyDXXGLHOAKNZRRB-XEZFYOOLSA-N
MW232.32 g/mol
LogP2.04
Rot. Bonds6

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

(3S,8E,10R)-pentadeca-1,8-dien-4,6-diyne-3,10-diol (PubChem CID 162945435) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (3S,8E,10R)-pentadeca-1,8-dien-4,6-diyne-3,10-diol.

Molecular Properties

Compound Name(3S,8E,10R)-pentadeca-1,8-dien-4,6-diyne-3,10-diol
PubChem CID162945435
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(3S,8E,10R)-pentadeca-1,8-dien-4,6-diyne-3,10-diol
SMILESC=C[C@H](O)C#CC#C/C=C/[C@H](O)CCCCC
InChIInChI=1S/C15H20O2/c1-3-5-8-12-15(17)13-10-7-6-9-11-14(16)4-2/h4,10,13-17H,2-3,5,8,12H2,1H3/b13-10+/t14-,15+/m0/s1
InChIKeyDXXGLHOAKNZRRB-XEZFYOOLSA-N
XLogP2.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.04
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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Related Compounds

Cicutoxin
CID 25265910
2-Octen-4-ol, (2E)-
CID 5366203
Falcarindiol
CID 5281148
Oenanthotoxin
CID 44138996
Bupleurotoxin
CID 44613554
Heptadeca-1,9-diene-4,6-diyne-3,8-diol
CID 5317309
(8Z)-(+)-1,8-Heptadecadiene-4,6-diyne-3,10-diol
CID 6438621
Dendroarboreol B
CID 5469788
1,9-Heptadecadiene-4,6-diyne-3,8-diol
CID 6436239
Virol C
CID 11108150
Ginsenoyne K
CID 15736266
Ginsenoyne J
CID 131752800

Frequently Asked Questions

What is the IUPAC name of (3S,8E,10R)-pentadeca-1,8-dien-4,6-diyne-3,10-diol?
The IUPAC name of (3S,8E,10R)-pentadeca-1,8-dien-4,6-diyne-3,10-diol (CID 162945435) is (3S,8E,10R)-pentadeca-1,8-dien-4,6-diyne-3,10-diol.
What is the SMILES notation for (3S,8E,10R)-pentadeca-1,8-dien-4,6-diyne-3,10-diol?
The canonical SMILES for (3S,8E,10R)-pentadeca-1,8-dien-4,6-diyne-3,10-diol is C=C[C@H](O)C#CC#C/C=C/[C@H](O)CCCCC.
What is the InChIKey of (3S,8E,10R)-pentadeca-1,8-dien-4,6-diyne-3,10-diol?
The InChIKey is DXXGLHOAKNZRRB-XEZFYOOLSA-N. The full InChI is InChI=1S/C15H20O2/c1-3-5-8-12-15(17)13-10-7-6-9-11-14(16)4-2/h4,10,13-17H,2-3,5,8,12H2,1H3/b13-10+/t14-,15+/m0/s1.
What are the key properties of (3S,8E,10R)-pentadeca-1,8-dien-4,6-diyne-3,10-diol?
(3S,8E,10R)-pentadeca-1,8-dien-4,6-diyne-3,10-diol has a molecular weight of 232.32 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8E,10R)-pentadeca-1,8-dien-4,6-diyne-3,10-diol is sourced from PubChem (CID 162945435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).