1-(3,5-dimethoxyphenyl)-3,3-dimethylbutane-1,2-diol

C14H22O4 — CID 103457152

IUPAC1-(3,5-dimethoxyphenyl)-3,3-dimethylbutane-1,2-diol
SMILESCOc1cc(OC)cc(C(O)C(O)C(C)(C)C)c1
InChIInChI=1S/C14H22O4/c1-14(2,3)13(16)12(15)9-6-10(17-4)8-11(7-9)18-5/h6-8,12-13,15-16H,1-5H3
InChIKeyDTQWVMPIOPNZIW-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.14
Rot. Bonds4

About 1-(3,5-dimethoxyphenyl)-3,3-dimethylbutane-1,2-diol

1-(3,5-dimethoxyphenyl)-3,3-dimethylbutane-1,2-diol (PubChem CID 103457152) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3,3-dimethylbutane-1,2-diol.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3,3-dimethylbutane-1,2-diol
PubChem CID103457152
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1-(3,5-dimethoxyphenyl)-3,3-dimethylbutane-1,2-diol
SMILESCOc1cc(OC)cc(C(O)C(O)C(C)(C)C)c1
InChIInChI=1S/C14H22O4/c1-14(2,3)13(16)12(15)9-6-10(17-4)8-11(7-9)18-5/h6-8,12-13,15-16H,1-5H3
InChIKeyDTQWVMPIOPNZIW-UHFFFAOYSA-N
XLogP2.14
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171160857
1-(3,5-dimethoxyphenyl)-3-ethylpentane-1,2-diol
CID 103459693
3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol
CID 171862328
3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870525
(1R,3R)-3-amino-1-(3,5-dimethoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171237724
(1R,3S)-3-amino-1-(3,5-dimethoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171236808
methyl 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171864351
(1R,3R)-3-amino-1-(3,5-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237725
1-(3-amino-5-methoxyphenyl)propane-1,2,3-triol
CID 170817963
methyl 3-(3,5-dimethoxyphenyl)-3-hydroxy-2-methylpropanoate
CID 55071502
4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol
CID 171892304
2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile
CID 79413244

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3,3-dimethylbutane-1,2-diol?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3,3-dimethylbutane-1,2-diol (CID 103457152) is 1-(3,5-dimethoxyphenyl)-3,3-dimethylbutane-1,2-diol.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3,3-dimethylbutane-1,2-diol?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3,3-dimethylbutane-1,2-diol is COc1cc(OC)cc(C(O)C(O)C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3,3-dimethylbutane-1,2-diol?
The InChIKey is DTQWVMPIOPNZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-14(2,3)13(16)12(15)9-6-10(17-4)8-11(7-9)18-5/h6-8,12-13,15-16H,1-5H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3,3-dimethylbutane-1,2-diol?
1-(3,5-dimethoxyphenyl)-3,3-dimethylbutane-1,2-diol has a molecular weight of 254.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3,3-dimethylbutane-1,2-diol is sourced from PubChem (CID 103457152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).