1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene

C30H46O2 — CID 15849833

IUPAC1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene
SMILESCCCCCCCCc1cccc(OC)c1-c1c(CCCCCCCC)cccc1OC
InChIInChI=1S/C30H46O2/c1-5-7-9-11-13-15-19-25-21-17-23-27(31-3)29(25)30-26(22-18-24-28(30)32-4)20-16-14-12-10-8-6-2/h17-18,21-24H,5-16,19-20H2,1-4H3
InChIKeyVDTDSJFGIYLIEV-UHFFFAOYSA-N
MW438.70 g/mol
LogP9.18
Rot. Bonds17

About 1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene

1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene (PubChem CID 15849833) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is 1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene.

Molecular Properties

Compound Name1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene
PubChem CID15849833
Molecular FormulaC30H46O2
Molecular Weight438.70 g/mol
Exact Mass438.35
IUPAC Name1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene
SMILESCCCCCCCCc1cccc(OC)c1-c1c(CCCCCCCC)cccc1OC
InChIInChI=1S/C30H46O2/c1-5-7-9-11-13-15-19-25-21-17-23-27(31-3)29(25)30-26(22-18-24-28(30)32-4)20-16-14-12-10-8-6-2/h17-18,21-24H,5-16,19-20H2,1-4H3
InChIKeyVDTDSJFGIYLIEV-UHFFFAOYSA-N
XLogP9.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-2-tetradecylbenzene
CID 69169530
2-heptadecyl-6-methoxyphenol
CID 10713705
dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10289575
2-decyl-6-methoxybenzoic acid
CID 20757679
1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
CID 70140001
1-nonyl-2-pentylbenzene
CID 54050070
1-dodecyl-2-hexylbenzene
CID 19371073
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
2-(2-butyl-6-methoxyphenyl)-1,3-thiazole
CID 132508297
2-methoxy-6-[(E)-pentadec-8-enyl]benzaldehyde
CID 57423741

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene?
The IUPAC name of 1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene (CID 15849833) is 1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene.
What is the SMILES notation for 1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene?
The canonical SMILES for 1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene is CCCCCCCCc1cccc(OC)c1-c1c(CCCCCCCC)cccc1OC.
What is the InChIKey of 1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene?
The InChIKey is VDTDSJFGIYLIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O2/c1-5-7-9-11-13-15-19-25-21-17-23-27(31-3)29(25)30-26(22-18-24-28(30)32-4)20-16-14-12-10-8-6-2/h17-18,21-24H,5-16,19-20H2,1-4H3.
What are the key properties of 1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene?
1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene has a molecular weight of 438.70 g/mol, XLogP of 9.18, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene is sourced from PubChem (CID 15849833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).