1-methoxy-2-(9-methylnonadecan-9-yl)benzene

C27H48O — CID 135163718

IUPAC1-methoxy-2-(9-methylnonadecan-9-yl)benzene
SMILESCCCCCCCCCCC(C)(CCCCCCCC)c1ccccc1OC
InChIInChI=1S/C27H48O/c1-5-7-9-11-13-14-16-20-24-27(3,23-19-15-12-10-8-6-2)25-21-17-18-22-26(25)28-4/h17-18,21-22H,5-16,19-20,23-24H2,1-4H3
InChIKeyIYZYBWFFHUNWKX-UHFFFAOYSA-N
MW388.68 g/mol
LogP9.23
Rot. Bonds18

About 1-methoxy-2-(9-methylnonadecan-9-yl)benzene

1-methoxy-2-(9-methylnonadecan-9-yl)benzene (PubChem CID 135163718) has the molecular formula C27H48O and a molecular weight of 388.68 g/mol. Its IUPAC name is 1-methoxy-2-(9-methylnonadecan-9-yl)benzene.

Molecular Properties

Compound Name1-methoxy-2-(9-methylnonadecan-9-yl)benzene
PubChem CID135163718
Molecular FormulaC27H48O
Molecular Weight388.68 g/mol
Exact Mass388.37
IUPAC Name1-methoxy-2-(9-methylnonadecan-9-yl)benzene
SMILESCCCCCCCCCCC(C)(CCCCCCCC)c1ccccc1OC
InChIInChI=1S/C27H48O/c1-5-7-9-11-13-14-16-20-24-27(3,23-19-15-12-10-8-6-2)25-21-17-18-22-26(25)28-4/h17-18,21-22H,5-16,19-20,23-24H2,1-4H3
InChIKeyIYZYBWFFHUNWKX-UHFFFAOYSA-N
XLogP9.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.68
LogP ≤ 59.23
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-(9-methylnonadecan-9-yl)benzene?
The IUPAC name of 1-methoxy-2-(9-methylnonadecan-9-yl)benzene (CID 135163718) is 1-methoxy-2-(9-methylnonadecan-9-yl)benzene.
What is the SMILES notation for 1-methoxy-2-(9-methylnonadecan-9-yl)benzene?
The canonical SMILES for 1-methoxy-2-(9-methylnonadecan-9-yl)benzene is CCCCCCCCCCC(C)(CCCCCCCC)c1ccccc1OC.
What is the InChIKey of 1-methoxy-2-(9-methylnonadecan-9-yl)benzene?
The InChIKey is IYZYBWFFHUNWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O/c1-5-7-9-11-13-14-16-20-24-27(3,23-19-15-12-10-8-6-2)25-21-17-18-22-26(25)28-4/h17-18,21-22H,5-16,19-20,23-24H2,1-4H3.
What are the key properties of 1-methoxy-2-(9-methylnonadecan-9-yl)benzene?
1-methoxy-2-(9-methylnonadecan-9-yl)benzene has a molecular weight of 388.68 g/mol, XLogP of 9.23, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-(9-methylnonadecan-9-yl)benzene is sourced from PubChem (CID 135163718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).