(6R,7E,16Z)-24-methylpentacosa-7,16-dien-2,4-diyne-1,6-diol

C26H42O2 — CID 11165093

IUPAC(6R,7E,16Z)-24-methylpentacosa-7,16-dien-2,4-diyne-1,6-diol
SMILESCC(C)CCCCCC/C=C\CCCCCCC/C=C/[C@@H](O)C#CC#CCO
InChIInChI=1S/C26H42O2/c1-25(2)21-17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-22-26(28)23-19-16-20-24-27/h4,6,18,22,25-28H,3,5,7-15,17,21,24H2,1-2H3/b6-4-,22-18+/t26-/m1/s1
InChIKeyZNJDMICQSJOUOY-NXZUSCIESA-N
MW386.62 g/mol
LogP6.19
Rot. Bonds16

About (6R,7E,16Z)-24-methylpentacosa-7,16-dien-2,4-diyne-1,6-diol

(6R,7E,16Z)-24-methylpentacosa-7,16-dien-2,4-diyne-1,6-diol (PubChem CID 11165093) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is (6R,7E,16Z)-24-methylpentacosa-7,16-dien-2,4-diyne-1,6-diol.

Molecular Properties

Compound Name(6R,7E,16Z)-24-methylpentacosa-7,16-dien-2,4-diyne-1,6-diol
PubChem CID11165093
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Name(6R,7E,16Z)-24-methylpentacosa-7,16-dien-2,4-diyne-1,6-diol
SMILESCC(C)CCCCCC/C=C\CCCCCCC/C=C/[C@@H](O)C#CC#CCO
InChIInChI=1S/C26H42O2/c1-25(2)21-17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-22-26(28)23-19-16-20-24-27/h4,6,18,22,25-28H,3,5,7-15,17,21,24H2,1-2H3/b6-4-,22-18+/t26-/m1/s1
InChIKeyZNJDMICQSJOUOY-NXZUSCIESA-N
XLogP6.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 56.19
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 (6R,7E,16Z)-24-methylpentacosa-7,16-dien-2,4-diyne-1,6-diol?
The IUPAC name of (6R,7E,16Z)-24-methylpentacosa-7,16-dien-2,4-diyne-1,6-diol (CID 11165093) is (6R,7E,16Z)-24-methylpentacosa-7,16-dien-2,4-diyne-1,6-diol.
What is the SMILES notation for (6R,7E,16Z)-24-methylpentacosa-7,16-dien-2,4-diyne-1,6-diol?
The canonical SMILES for (6R,7E,16Z)-24-methylpentacosa-7,16-dien-2,4-diyne-1,6-diol is CC(C)CCCCCC/C=C\CCCCCCC/C=C/[C@@H](O)C#CC#CCO.
What is the InChIKey of (6R,7E,16Z)-24-methylpentacosa-7,16-dien-2,4-diyne-1,6-diol?
The InChIKey is ZNJDMICQSJOUOY-NXZUSCIESA-N. The full InChI is InChI=1S/C26H42O2/c1-25(2)21-17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-22-26(28)23-19-16-20-24-27/h4,6,18,22,25-28H,3,5,7-15,17,21,24H2,1-2H3/b6-4-,22-18+/t26-/m1/s1.
What are the key properties of (6R,7E,16Z)-24-methylpentacosa-7,16-dien-2,4-diyne-1,6-diol?
(6R,7E,16Z)-24-methylpentacosa-7,16-dien-2,4-diyne-1,6-diol has a molecular weight of 386.62 g/mol, XLogP of 6.19, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7E,16Z)-24-methylpentacosa-7,16-dien-2,4-diyne-1,6-diol is sourced from PubChem (CID 11165093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).