1-(3-methoxyphenyl)-3-methylpentane-2,3-diol

C13H20O3 — CID 103448604

IUPAC1-(3-methoxyphenyl)-3-methylpentane-2,3-diol
SMILESCCC(C)(O)C(O)Cc1cccc(OC)c1
InChIInChI=1S/C13H20O3/c1-4-13(2,15)12(14)9-10-6-5-7-11(8-10)16-3/h5-8,12,14-15H,4,9H2,1-3H3
InChIKeyRKRPLPVEVXKYBD-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.76
Rot. Bonds5

About 1-(3-methoxyphenyl)-3-methylpentane-2,3-diol

1-(3-methoxyphenyl)-3-methylpentane-2,3-diol (PubChem CID 103448604) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-methylpentane-2,3-diol.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-methylpentane-2,3-diol
PubChem CID103448604
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name1-(3-methoxyphenyl)-3-methylpentane-2,3-diol
SMILESCCC(C)(O)C(O)Cc1cccc(OC)c1
InChIInChI=1S/C13H20O3/c1-4-13(2,15)12(14)9-10-6-5-7-11(8-10)16-3/h5-8,12,14-15H,4,9H2,1-3H3
InChIKeyRKRPLPVEVXKYBD-UHFFFAOYSA-N
XLogP1.76
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxyphenyl)-N-methylbutan-2-amine
CID 61065553
1-(3-methoxyphenyl)pentan-2-ol
CID 61261615
5-(3-methoxyphenyl)-4-methylpentan-2-ol
CID 64721891
3-hydroxy-1-(3-methoxyphenyl)-3-methylpentan-2-one
CID 103446663
4-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 79418575
3-ethoxy-1-(3-methoxyphenyl)-3-methylbutan-2-amine
CID 116726216
3-methoxy-1-(3-methoxyphenyl)hexan-2-ol
CID 116711612
N-[2-fluoro-3-(3-methoxyphenyl)propyl]-2-methylpropan-2-amine
CID 107446727
2-chloro-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 82184938
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805
1-methoxy-3-(2-methoxypropyl)benzene
CID 56987806
(2S)-2-amino-3-(3-methoxyphenyl)propan-1-ol
CID 28804581

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-methylpentane-2,3-diol?
The IUPAC name of 1-(3-methoxyphenyl)-3-methylpentane-2,3-diol (CID 103448604) is 1-(3-methoxyphenyl)-3-methylpentane-2,3-diol.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-methylpentane-2,3-diol?
The canonical SMILES for 1-(3-methoxyphenyl)-3-methylpentane-2,3-diol is CCC(C)(O)C(O)Cc1cccc(OC)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-methylpentane-2,3-diol?
The InChIKey is RKRPLPVEVXKYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-13(2,15)12(14)9-10-6-5-7-11(8-10)16-3/h5-8,12,14-15H,4,9H2,1-3H3.
What are the key properties of 1-(3-methoxyphenyl)-3-methylpentane-2,3-diol?
1-(3-methoxyphenyl)-3-methylpentane-2,3-diol has a molecular weight of 224.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-methylpentane-2,3-diol is sourced from PubChem (CID 103448604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).