1-(3,4-dimethoxyphenyl)-4,5,5-trimethylhexan-2-ol

C17H28O3 — CID 63834551

IUPAC1-(3,4-dimethoxyphenyl)-4,5,5-trimethylhexan-2-ol
SMILESCOc1ccc(CC(O)CC(C)C(C)(C)C)cc1OC
InChIInChI=1S/C17H28O3/c1-12(17(2,3)4)9-14(18)10-13-7-8-15(19-5)16(11-13)20-6/h7-8,11-12,14,18H,9-10H2,1-6H3
InChIKeyMNTUKVOLCWPGIG-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.68
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-4,5,5-trimethylhexan-2-ol

1-(3,4-dimethoxyphenyl)-4,5,5-trimethylhexan-2-ol (PubChem CID 63834551) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4,5,5-trimethylhexan-2-ol.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4,5,5-trimethylhexan-2-ol
PubChem CID63834551
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name1-(3,4-dimethoxyphenyl)-4,5,5-trimethylhexan-2-ol
SMILESCOc1ccc(CC(O)CC(C)C(C)(C)C)cc1OC
InChIInChI=1S/C17H28O3/c1-12(17(2,3)4)9-14(18)10-13-7-8-15(19-5)16(11-13)20-6/h7-8,11-12,14,18H,9-10H2,1-6H3
InChIKeyMNTUKVOLCWPGIG-UHFFFAOYSA-N
XLogP3.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-bromo-4,5,5-trimethylhexyl)-1,2-dimethoxybenzene
CID 63834565
1-(3,4-dimethoxyphenyl)-N,4,5,5-tetramethylhexan-2-amine
CID 63834170
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
1-(3,4-dimethoxyphenyl)-3,3-dimethylpentan-2-ol
CID 63018220
1-(3,4-dimethoxyphenyl)pent-4-yn-2-ol
CID 62234963
4-(2-hydroxy-4-methylpentyl)-2-methoxyphenol
CID 139528685
1-(3,4-dimethoxyphenyl)-3-methylpentan-2-ol
CID 63018781
4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 11725068
3-[(3,4-dimethoxyphenyl)methyl]pentan-2-ol
CID 79422765
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
1-amino-3-(3-tert-butyl-4-methoxyphenyl)propan-2-ol
CID 116859135

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4,5,5-trimethylhexan-2-ol?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4,5,5-trimethylhexan-2-ol (CID 63834551) is 1-(3,4-dimethoxyphenyl)-4,5,5-trimethylhexan-2-ol.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4,5,5-trimethylhexan-2-ol?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4,5,5-trimethylhexan-2-ol is COc1ccc(CC(O)CC(C)C(C)(C)C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4,5,5-trimethylhexan-2-ol?
The InChIKey is MNTUKVOLCWPGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-12(17(2,3)4)9-14(18)10-13-7-8-15(19-5)16(11-13)20-6/h7-8,11-12,14,18H,9-10H2,1-6H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4,5,5-trimethylhexan-2-ol?
1-(3,4-dimethoxyphenyl)-4,5,5-trimethylhexan-2-ol has a molecular weight of 280.41 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4,5,5-trimethylhexan-2-ol is sourced from PubChem (CID 63834551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).