2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol

C23H32O3 — CID 171600725

IUPAC2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol
SMILESCCCCCc1cc(OC)c(-c2cc(C)ccc2C([13CH3])([13CH3])O)c(OC)c1
InChIInChI=1S/C23H32O3/c1-7-8-9-10-17-14-20(25-5)22(21(15-17)26-6)18-13-16(2)11-12-19(18)23(3,4)24/h11-15,24H,7-10H2,1-6H3/i3+1,4+1
InChIKeyVPJMSMVPBXFWPD-CQDYUVAPSA-N
MW358.49 g/mol
LogP5.64
Rot. Bonds8

About 2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol

2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol (PubChem CID 171600725) has the molecular formula C23H32O3 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol.

Molecular Properties

Compound Name2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol
PubChem CID171600725
Molecular FormulaC23H32O3
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol
SMILESCCCCCc1cc(OC)c(-c2cc(C)ccc2C([13CH3])([13CH3])O)c(OC)c1
InChIInChI=1S/C23H32O3/c1-7-8-9-10-17-14-20(25-5)22(21(15-17)26-6)18-13-16(2)11-12-19(18)23(3,4)24/h11-15,24H,7-10H2,1-6H3/i3+1,4+1
InChIKeyVPJMSMVPBXFWPD-CQDYUVAPSA-N
XLogP5.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene
CID 178159435
2,6-dimethoxy-4-pentylphenol
CID 22625510
1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene
CID 164848716
4-hexyl-2-methoxy-1-(trifluoromethyl)benzene
CID 90733301
4-(2,6-dimethoxy-4-pentylphenyl)pyridine
CID 178159447
1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene
CID 155570327
1-(2-methoxy-5-methylphenyl)-2-methylheptan-2-ol
CID 80557783
2-bromo-1,3-dimethoxy-5-pentylbenzene
CID 14964361
3-butyl-6,6,9-trimethylbenzo[c]chromen-1-ol;3-ethyl-6,6,9-trimethylbenzo[c]chromen-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;3,6,6,9-tetramethylbenzo[c]chromen-1-ol;6,6,9-trimethyl-3-propylbenzo[c]chromen-1-ol
CID 160916572
1,1,1-trifluoro-2-(2-methoxy-5-methylphenyl)butan-2-ol
CID 83958038
1-iodo-2-(2-methoxy-5-methylphenyl)propan-2-ol
CID 131862050
dimethyl 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl phosphate
CID 155575548

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol?
The IUPAC name of 2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol (CID 171600725) is 2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol.
What is the SMILES notation for 2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol?
The canonical SMILES for 2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol is CCCCCc1cc(OC)c(-c2cc(C)ccc2C([13CH3])([13CH3])O)c(OC)c1.
What is the InChIKey of 2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol?
The InChIKey is VPJMSMVPBXFWPD-CQDYUVAPSA-N. The full InChI is InChI=1S/C23H32O3/c1-7-8-9-10-17-14-20(25-5)22(21(15-17)26-6)18-13-16(2)11-12-19(18)23(3,4)24/h11-15,24H,7-10H2,1-6H3/i3+1,4+1.
What are the key properties of 2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol?
2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol has a molecular weight of 358.49 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol is sourced from PubChem (CID 171600725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).