13-methylheptacosan-13-ol

C28H58O — CID 87343529

IUPAC13-methylheptacosan-13-ol
SMILESCCCCCCCCCCCCCCC(C)(O)CCCCCCCCCCCC
InChIInChI=1S/C28H58O/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-28(3,29)26-24-22-20-18-15-13-11-9-7-5-2/h29H,4-27H2,1-3H3
InChIKeyQTROESHCDMQIDM-UHFFFAOYSA-N
MW410.77 g/mol
LogP10.14
Rot. Bonds24

About 13-methylheptacosan-13-ol

13-methylheptacosan-13-ol (PubChem CID 87343529) has the molecular formula C28H58O and a molecular weight of 410.77 g/mol. Its IUPAC name is 13-methylheptacosan-13-ol.

Molecular Properties

Compound Name13-methylheptacosan-13-ol
PubChem CID87343529
Molecular FormulaC28H58O
Molecular Weight410.77 g/mol
Exact Mass410.45
IUPAC Name13-methylheptacosan-13-ol
SMILESCCCCCCCCCCCCCCC(C)(O)CCCCCCCCCCCC
InChIInChI=1S/C28H58O/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-28(3,29)26-24-22-20-18-15-13-11-9-7-5-2/h29H,4-27H2,1-3H3
InChIKeyQTROESHCDMQIDM-UHFFFAOYSA-N
XLogP10.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.77
LogP ≤ 510.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 174972394
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CID 62774519
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triacontane-1,1,1-triol
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Frequently Asked Questions

What is the IUPAC name of 13-methylheptacosan-13-ol?
The IUPAC name of 13-methylheptacosan-13-ol (CID 87343529) is 13-methylheptacosan-13-ol.
What is the SMILES notation for 13-methylheptacosan-13-ol?
The canonical SMILES for 13-methylheptacosan-13-ol is CCCCCCCCCCCCCCC(C)(O)CCCCCCCCCCCC.
What is the InChIKey of 13-methylheptacosan-13-ol?
The InChIKey is QTROESHCDMQIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-28(3,29)26-24-22-20-18-15-13-11-9-7-5-2/h29H,4-27H2,1-3H3.
What are the key properties of 13-methylheptacosan-13-ol?
13-methylheptacosan-13-ol has a molecular weight of 410.77 g/mol, XLogP of 10.14, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methylheptacosan-13-ol is sourced from PubChem (CID 87343529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).