(E,9S,16R)-octadec-10-en-12,14-diyne-1,9,16-triol

C18H28O3 — CID 53348970

IUPAC(E,9S,16R)-octadec-10-en-12,14-diyne-1,9,16-triol
SMILESCC[C@@H](O)C#CC#C/C=C/[C@@H](O)CCCCCCCCO
InChIInChI=1S/C18H28O3/c1-2-17(20)13-9-6-7-11-15-18(21)14-10-5-3-4-8-12-16-19/h11,15,17-21H,2-5,8,10,12,14,16H2,1H3/b15-11+/t17-,18+/m1/s1
InChIKeyCJWSTQBYJWFAJS-CJOJLPBESA-N
MW292.42 g/mol
LogP2.40
Rot. Bonds10

About (E,9S,16R)-octadec-10-en-12,14-diyne-1,9,16-triol

(E,9S,16R)-octadec-10-en-12,14-diyne-1,9,16-triol (PubChem CID 53348970) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (E,9S,16R)-octadec-10-en-12,14-diyne-1,9,16-triol.

Molecular Properties

Compound Name(E,9S,16R)-octadec-10-en-12,14-diyne-1,9,16-triol
PubChem CID53348970
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(E,9S,16R)-octadec-10-en-12,14-diyne-1,9,16-triol
SMILESCC[C@@H](O)C#CC#C/C=C/[C@@H](O)CCCCCCCCO
InChIInChI=1S/C18H28O3/c1-2-17(20)13-9-6-7-11-15-18(21)14-10-5-3-4-8-12-16-19/h11,15,17-21H,2-5,8,10,12,14,16H2,1H3/b15-11+/t17-,18+/m1/s1
InChIKeyCJWSTQBYJWFAJS-CJOJLPBESA-N
XLogP2.40
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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,9S,16R)-octadec-10-en-12,14-diyne-1,9,16-triol?
The IUPAC name of (E,9S,16R)-octadec-10-en-12,14-diyne-1,9,16-triol (CID 53348970) is (E,9S,16R)-octadec-10-en-12,14-diyne-1,9,16-triol.
What is the SMILES notation for (E,9S,16R)-octadec-10-en-12,14-diyne-1,9,16-triol?
The canonical SMILES for (E,9S,16R)-octadec-10-en-12,14-diyne-1,9,16-triol is CC[C@@H](O)C#CC#C/C=C/[C@@H](O)CCCCCCCCO.
What is the InChIKey of (E,9S,16R)-octadec-10-en-12,14-diyne-1,9,16-triol?
The InChIKey is CJWSTQBYJWFAJS-CJOJLPBESA-N. The full InChI is InChI=1S/C18H28O3/c1-2-17(20)13-9-6-7-11-15-18(21)14-10-5-3-4-8-12-16-19/h11,15,17-21H,2-5,8,10,12,14,16H2,1H3/b15-11+/t17-,18+/m1/s1.
What are the key properties of (E,9S,16R)-octadec-10-en-12,14-diyne-1,9,16-triol?
(E,9S,16R)-octadec-10-en-12,14-diyne-1,9,16-triol has a molecular weight of 292.42 g/mol, XLogP of 2.40, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,9S,16R)-octadec-10-en-12,14-diyne-1,9,16-triol is sourced from PubChem (CID 53348970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).