1-(4,5-dimethoxy-2-methylphenyl)octane-1,8-diol

C17H28O4 — CID 166530640

IUPAC1-(4,5-dimethoxy-2-methylphenyl)octane-1,8-diol
SMILESCOc1cc(C)c(C(O)CCCCCCCO)cc1OC
InChIInChI=1S/C17H28O4/c1-13-11-16(20-2)17(21-3)12-14(13)15(19)9-7-5-4-6-8-10-18/h11-12,15,18-19H,4-10H2,1-3H3
InChIKeyZIWZYMVOLGEYMP-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.38
Rot. Bonds10

About 1-(4,5-dimethoxy-2-methylphenyl)octane-1,8-diol

1-(4,5-dimethoxy-2-methylphenyl)octane-1,8-diol (PubChem CID 166530640) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-methylphenyl)octane-1,8-diol.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-methylphenyl)octane-1,8-diol
PubChem CID166530640
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name1-(4,5-dimethoxy-2-methylphenyl)octane-1,8-diol
SMILESCOc1cc(C)c(C(O)CCCCCCCO)cc1OC
InChIInChI=1S/C17H28O4/c1-13-11-16(20-2)17(21-3)12-14(13)15(19)9-7-5-4-6-8-10-18/h11-12,15,18-19H,4-10H2,1-3H3
InChIKeyZIWZYMVOLGEYMP-UHFFFAOYSA-N
XLogP3.38
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4,5-dimethoxy-2-methylphenyl)hexan-1-ol
CID 61080760
1-(4,5-dimethoxy-2-methylphenyl)pentan-1-ol
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CID 82470579
1-(2-fluoro-4,5-dimethoxyphenyl)heptan-1-ol
CID 114753416
1-(4-methoxy-2,5-dimethylphenyl)-4-methylpentan-1-ol
CID 113370104
1-(1-bromooctyl)-4,5-dimethoxy-2-methylbenzene
CID 63443348
1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene
CID 63435046
1-(5-bromo-2-methoxy-4-methylphenyl)decan-1-ol
CID 65433754
2-(4,5-dimethoxy-2-methylphenyl)-2-fluoroethanol
CID 105424343
2-cyclobutyl-1-(4,5-dimethoxy-2-methylphenyl)ethanol
CID 103165429
3-(ethylamino)-1-(4-methoxy-2,5-dimethylphenyl)propan-1-ol
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CID 43626724

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-methylphenyl)octane-1,8-diol?
The IUPAC name of 1-(4,5-dimethoxy-2-methylphenyl)octane-1,8-diol (CID 166530640) is 1-(4,5-dimethoxy-2-methylphenyl)octane-1,8-diol.
What is the SMILES notation for 1-(4,5-dimethoxy-2-methylphenyl)octane-1,8-diol?
The canonical SMILES for 1-(4,5-dimethoxy-2-methylphenyl)octane-1,8-diol is COc1cc(C)c(C(O)CCCCCCCO)cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-methylphenyl)octane-1,8-diol?
The InChIKey is ZIWZYMVOLGEYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-13-11-16(20-2)17(21-3)12-14(13)15(19)9-7-5-4-6-8-10-18/h11-12,15,18-19H,4-10H2,1-3H3.
What are the key properties of 1-(4,5-dimethoxy-2-methylphenyl)octane-1,8-diol?
1-(4,5-dimethoxy-2-methylphenyl)octane-1,8-diol has a molecular weight of 296.41 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-methylphenyl)octane-1,8-diol is sourced from PubChem (CID 166530640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).