2-(hydroxymethyl)-3-[(1S)-1-hydroxypentyl]phenol

C12H18O3 — CID 57413075

IUPAC2-(hydroxymethyl)-3-[(1S)-1-hydroxypentyl]phenol
SMILESCCCC[C@H](O)c1cccc(O)c1CO
InChIInChI=1S/C12H18O3/c1-2-3-6-11(14)9-5-4-7-12(15)10(9)8-13/h4-5,7,11,13-15H,2-3,6,8H2,1H3/t11-/m0/s1
InChIKeyPTXJXZCRKMFHHW-NSHDSACASA-N
MW210.27 g/mol
LogP2.11
Rot. Bonds5

About 2-(hydroxymethyl)-3-[(1S)-1-hydroxypentyl]phenol

2-(hydroxymethyl)-3-[(1S)-1-hydroxypentyl]phenol (PubChem CID 57413075) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-[(1S)-1-hydroxypentyl]phenol.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-[(1S)-1-hydroxypentyl]phenol
PubChem CID57413075
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-(hydroxymethyl)-3-[(1S)-1-hydroxypentyl]phenol
SMILESCCCC[C@H](O)c1cccc(O)c1CO
InChIInChI=1S/C12H18O3/c1-2-3-6-11(14)9-5-4-7-12(15)10(9)8-13/h4-5,7,11,13-15H,2-3,6,8H2,1H3/t11-/m0/s1
InChIKeyPTXJXZCRKMFHHW-NSHDSACASA-N
XLogP2.11
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(hydroxymethyl)-3-icosylphenol
CID 54519550
2-(4-propylnonan-5-yl)phenol
CID 66866241
3-[(1S)-1-aminopentyl]benzene-1,2-diol;hydrochloride
CID 171220529
1-(2,3-dimethylphenyl)octan-1-ol
CID 63900365
3-[(1R)-1-aminopentyl]benzene-1,2-diol;hydrochloride
CID 171200994
2-pentylbenzene-1,3-diol
CID 15007741
1-isoquinolin-8-ylpentan-1-ol
CID 103138987
2-dodecyl-3-nonan-3-ylphenol
CID 174777287
3-hexan-3-yl-2-nonylphenol
CID 174697937
2-decyl-3-hexan-3-ylphenol
CID 174709915
1-(2-fluoro-3-methylphenyl)undecan-1-ol
CID 115789168
2-(1-hydroxypentyl)benzoate
CID 23069675

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-[(1S)-1-hydroxypentyl]phenol?
The IUPAC name of 2-(hydroxymethyl)-3-[(1S)-1-hydroxypentyl]phenol (CID 57413075) is 2-(hydroxymethyl)-3-[(1S)-1-hydroxypentyl]phenol.
What is the SMILES notation for 2-(hydroxymethyl)-3-[(1S)-1-hydroxypentyl]phenol?
The canonical SMILES for 2-(hydroxymethyl)-3-[(1S)-1-hydroxypentyl]phenol is CCCC[C@H](O)c1cccc(O)c1CO.
What is the InChIKey of 2-(hydroxymethyl)-3-[(1S)-1-hydroxypentyl]phenol?
The InChIKey is PTXJXZCRKMFHHW-NSHDSACASA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-6-11(14)9-5-4-7-12(15)10(9)8-13/h4-5,7,11,13-15H,2-3,6,8H2,1H3/t11-/m0/s1.
What are the key properties of 2-(hydroxymethyl)-3-[(1S)-1-hydroxypentyl]phenol?
2-(hydroxymethyl)-3-[(1S)-1-hydroxypentyl]phenol has a molecular weight of 210.27 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-[(1S)-1-hydroxypentyl]phenol is sourced from PubChem (CID 57413075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).