(E,3R,10S)-heptadec-8-en-4,6-diyne-3,10-diol

C17H26O2 — CID 52914007

IUPAC(E,3R,10S)-heptadec-8-en-4,6-diyne-3,10-diol
SMILESCCCCCCC[C@H](O)/C=C/C#CC#C[C@H](O)CC
InChIInChI=1S/C17H26O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h12,15-19H,3-7,11,14H2,1-2H3/b15-12+/t16-,17+/m1/s1
InChIKeyVPAZVTJVMAHSHH-ODQHEUEKSA-N
MW262.39 g/mol
LogP3.04
Rot. Bonds8

About (E,3R,10S)-heptadec-8-en-4,6-diyne-3,10-diol

(E,3R,10S)-heptadec-8-en-4,6-diyne-3,10-diol (PubChem CID 52914007) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (E,3R,10S)-heptadec-8-en-4,6-diyne-3,10-diol.

Molecular Properties

Compound Name(E,3R,10S)-heptadec-8-en-4,6-diyne-3,10-diol
PubChem CID52914007
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(E,3R,10S)-heptadec-8-en-4,6-diyne-3,10-diol
SMILESCCCCCCC[C@H](O)/C=C/C#CC#C[C@H](O)CC
InChIInChI=1S/C17H26O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h12,15-19H,3-7,11,14H2,1-2H3/b15-12+/t16-,17+/m1/s1
InChIKeyVPAZVTJVMAHSHH-ODQHEUEKSA-N
XLogP3.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3R,10S)-heptadec-8-en-4,6-diyne-3,10-diol?
The IUPAC name of (E,3R,10S)-heptadec-8-en-4,6-diyne-3,10-diol (CID 52914007) is (E,3R,10S)-heptadec-8-en-4,6-diyne-3,10-diol.
What is the SMILES notation for (E,3R,10S)-heptadec-8-en-4,6-diyne-3,10-diol?
The canonical SMILES for (E,3R,10S)-heptadec-8-en-4,6-diyne-3,10-diol is CCCCCCC[C@H](O)/C=C/C#CC#C[C@H](O)CC.
What is the InChIKey of (E,3R,10S)-heptadec-8-en-4,6-diyne-3,10-diol?
The InChIKey is VPAZVTJVMAHSHH-ODQHEUEKSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h12,15-19H,3-7,11,14H2,1-2H3/b15-12+/t16-,17+/m1/s1.
What are the key properties of (E,3R,10S)-heptadec-8-en-4,6-diyne-3,10-diol?
(E,3R,10S)-heptadec-8-en-4,6-diyne-3,10-diol has a molecular weight of 262.39 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,10S)-heptadec-8-en-4,6-diyne-3,10-diol is sourced from PubChem (CID 52914007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).