1-[3,4-bis(hydroxymethyl)phenyl]propan-1-ol;4-(1-hydroxypropyl)benzene-1,2-diol;4-(1-hydroxypropyl)-2-methoxyphenol;3-(1-hydroxypropyl)phenol

C39H54O11 — CID 165076706

IUPAC1-[3,4-bis(hydroxymethyl)phenyl]propan-1-ol;4-(1-hydroxypropyl)benzene-1,2-diol;4-(1-hydroxypropyl)-2-methoxyphenol;3-(1-hydroxypropyl)phenol
SMILESCCC(O)c1ccc(CO)c(CO)c1.CCC(O)c1ccc(O)c(O)c1.CCC(O)c1ccc(O)c(OC)c1.CCC(O)c1cccc(O)c1
InChIInChI=1S/C11H16O3.C10H14O3.C9H12O3.C9H12O2/c1-2-11(14)8-3-4-9(6-12)10(5-8)7-13;1-3-8(11)7-4-5-9(12)10(6-7)13-2;1-2-7(10)6-3-4-8(11)9(12)5-6;1-2-9(11)7-4-3-5-8(10)6-7/h3-5,11-14H,2,6-7H2,1H3;4-6,8,11-12H,3H2,1-2H3;3-5,7,10-12H,2H2,1H3;3-6,9-11H,2H2,1H3
InChIKeyUKRGTTYRTNQBBP-UHFFFAOYSA-N
MW698.85 g/mol
LogP6.34
Rot. Bonds11

About 1-[3,4-bis(hydroxymethyl)phenyl]propan-1-ol;4-(1-hydroxypropyl)benzene-1,2-diol;4-(1-hydroxypropyl)-2-methoxyphenol;3-(1-hydroxypropyl)phenol

1-[3,4-bis(hydroxymethyl)phenyl]propan-1-ol;4-(1-hydroxypropyl)benzene-1,2-diol;4-(1-hydroxypropyl)-2-methoxyphenol;3-(1-hydroxypropyl)phenol (PubChem CID 165076706) has the molecular formula C39H54O11 and a molecular weight of 698.85 g/mol. Its IUPAC name is 1-[3,4-bis(hydroxymethyl)phenyl]propan-1-ol;4-(1-hydroxypropyl)benzene-1,2-diol;4-(1-hydroxypropyl)-2-methoxyphenol;3-(1-hydroxypropyl)phenol.

Molecular Properties

Compound Name1-[3,4-bis(hydroxymethyl)phenyl]propan-1-ol;4-(1-hydroxypropyl)benzene-1,2-diol;4-(1-hydroxypropyl)-2-methoxyphenol;3-(1-hydroxypropyl)phenol
PubChem CID165076706
Molecular FormulaC39H54O11
Molecular Weight698.85 g/mol
Exact Mass698.37
IUPAC Name1-[3,4-bis(hydroxymethyl)phenyl]propan-1-ol;4-(1-hydroxypropyl)benzene-1,2-diol;4-(1-hydroxypropyl)-2-methoxyphenol;3-(1-hydroxypropyl)phenol
SMILESCCC(O)c1ccc(CO)c(CO)c1.CCC(O)c1ccc(O)c(O)c1.CCC(O)c1ccc(O)c(OC)c1.CCC(O)c1cccc(O)c1
InChIInChI=1S/C11H16O3.C10H14O3.C9H12O3.C9H12O2/c1-2-11(14)8-3-4-9(6-12)10(5-8)7-13;1-3-8(11)7-4-5-9(12)10(6-7)13-2;1-2-7(10)6-3-4-8(11)9(12)5-6;1-2-9(11)7-4-3-5-8(10)6-7/h3-5,11-14H,2,6-7H2,1H3;4-6,8,11-12H,3H2,1-2H3;3-5,7,10-12H,2H2,1H3;3-6,9-11H,2H2,1H3
InChIKeyUKRGTTYRTNQBBP-UHFFFAOYSA-N
XLogP6.34
TPSA211.53 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500698.85
LogP ≤ 56.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-[3,4-bis(hydroxymethyl)phenyl]propan-1-ol;4-(1-hydroxypropyl)benzene-1,2-diol;4-(1-hydroxypropyl)-2-methoxyphenol;3-(1-hydroxypropyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
4-(1-hydroxyheptyl)-2-methoxyphenol
CID 14035097
4-[4-(4-hydroxyphenyl)hexan-3-yl]-2-methoxyphenol
CID 21123610
4-butan-2-yl-2-methoxyphenol;methane
CID 158403359
(1R)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 56838657
4-(1-hydroxy-2-nitroethyl)-2-methoxyphenol
CID 15664685
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methoxyphenol
CID 58461759
4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol
CID 125478483
4-[(1R)-1-aminopropyl]-2-methoxyphenol;hydrochloride
CID 171203078
1-(3,4-diethylphenyl)propan-1-ol
CID 115482676
4-(hydroxymethyl)-3-methoxyphenol
CID 3759783
bis(butan-2-ylbenzene);4-butan-2-yl-1,2-dimethoxybenzene;(5-butan-2-yl-2,3-dimethoxyphenyl)methanol;1-butan-2-yl-4-methoxybenzene;2-butan-2-ylphenol;bis(3-butan-2-ylphenol);hexakis(4-butan-2-ylphenol)
CID 161104113

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(hydroxymethyl)phenyl]propan-1-ol;4-(1-hydroxypropyl)benzene-1,2-diol;4-(1-hydroxypropyl)-2-methoxyphenol;3-(1-hydroxypropyl)phenol?
The IUPAC name of 1-[3,4-bis(hydroxymethyl)phenyl]propan-1-ol;4-(1-hydroxypropyl)benzene-1,2-diol;4-(1-hydroxypropyl)-2-methoxyphenol;3-(1-hydroxypropyl)phenol (CID 165076706) is 1-[3,4-bis(hydroxymethyl)phenyl]propan-1-ol;4-(1-hydroxypropyl)benzene-1,2-diol;4-(1-hydroxypropyl)-2-methoxyphenol;3-(1-hydroxypropyl)phenol.
What is the SMILES notation for 1-[3,4-bis(hydroxymethyl)phenyl]propan-1-ol;4-(1-hydroxypropyl)benzene-1,2-diol;4-(1-hydroxypropyl)-2-methoxyphenol;3-(1-hydroxypropyl)phenol?
The canonical SMILES for 1-[3,4-bis(hydroxymethyl)phenyl]propan-1-ol;4-(1-hydroxypropyl)benzene-1,2-diol;4-(1-hydroxypropyl)-2-methoxyphenol;3-(1-hydroxypropyl)phenol is CCC(O)c1ccc(CO)c(CO)c1.CCC(O)c1ccc(O)c(O)c1.CCC(O)c1ccc(O)c(OC)c1.CCC(O)c1cccc(O)c1.
What is the InChIKey of 1-[3,4-bis(hydroxymethyl)phenyl]propan-1-ol;4-(1-hydroxypropyl)benzene-1,2-diol;4-(1-hydroxypropyl)-2-methoxyphenol;3-(1-hydroxypropyl)phenol?
The InChIKey is UKRGTTYRTNQBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3.C10H14O3.C9H12O3.C9H12O2/c1-2-11(14)8-3-4-9(6-12)10(5-8)7-13;1-3-8(11)7-4-5-9(12)10(6-7)13-2;1-2-7(10)6-3-4-8(11)9(12)5-6;1-2-9(11)7-4-3-5-8(10)6-7/h3-5,11-14H,2,6-7H2,1H3;4-6,8,11-12H,3H2,1-2H3;3-5,7,10-12H,2H2,1H3;3-6,9-11H,2H2,1H3.
What are the key properties of 1-[3,4-bis(hydroxymethyl)phenyl]propan-1-ol;4-(1-hydroxypropyl)benzene-1,2-diol;4-(1-hydroxypropyl)-2-methoxyphenol;3-(1-hydroxypropyl)phenol?
1-[3,4-bis(hydroxymethyl)phenyl]propan-1-ol;4-(1-hydroxypropyl)benzene-1,2-diol;4-(1-hydroxypropyl)-2-methoxyphenol;3-(1-hydroxypropyl)phenol has a molecular weight of 698.85 g/mol, XLogP of 6.34, 11 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(hydroxymethyl)phenyl]propan-1-ol;4-(1-hydroxypropyl)benzene-1,2-diol;4-(1-hydroxypropyl)-2-methoxyphenol;3-(1-hydroxypropyl)phenol is sourced from PubChem (CID 165076706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).