2-[[3-(1-hydroxypentyl)phenoxy]methyl]-3-methylbenzoic acid

C20H24O4 — CID 70350508

IUPAC2-[[3-(1-hydroxypentyl)phenoxy]methyl]-3-methylbenzoic acid
SMILESCCCCC(O)c1cccc(OCc2c(C)cccc2C(=O)O)c1
InChIInChI=1S/C20H24O4/c1-3-4-11-19(21)15-8-6-9-16(12-15)24-13-18-14(2)7-5-10-17(18)20(22)23/h5-10,12,19,21H,3-4,11,13H2,1-2H3,(H,22,23)
InChIKeyLPFHKFMJIWVPLX-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.50
Rot. Bonds8

About 2-[[3-(1-hydroxypentyl)phenoxy]methyl]-3-methylbenzoic acid

2-[[3-(1-hydroxypentyl)phenoxy]methyl]-3-methylbenzoic acid (PubChem CID 70350508) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-[[3-(1-hydroxypentyl)phenoxy]methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[[3-(1-hydroxypentyl)phenoxy]methyl]-3-methylbenzoic acid
PubChem CID70350508
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name2-[[3-(1-hydroxypentyl)phenoxy]methyl]-3-methylbenzoic acid
SMILESCCCCC(O)c1cccc(OCc2c(C)cccc2C(=O)O)c1
InChIInChI=1S/C20H24O4/c1-3-4-11-19(21)15-8-6-9-16(12-15)24-13-18-14(2)7-5-10-17(18)20(22)23/h5-10,12,19,21H,3-4,11,13H2,1-2H3,(H,22,23)
InChIKeyLPFHKFMJIWVPLX-UHFFFAOYSA-N
XLogP4.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-ethoxyphenyl)pentan-1-ol
CID 22486926
1-(3-propoxyphenyl)pentan-1-ol
CID 65145757
1-[3-(anthracen-9-ylmethoxy)phenyl]hexan-1-ol
CID 21288508
3-[[3-(1-hydroxyhexyl)phenoxy]methyl]benzaldehyde
CID 21288538
1-(3-butoxyphenyl)propan-1-ol
CID 83953800
3-amino-1-(3-octoxyphenyl)propan-1-ol
CID 130373075
2-methyl-1-(3-phenylmethoxyphenyl)hexan-1-ol
CID 21288530
2-chloro-2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]acetaldehyde
CID 87386816
3-amino-1-[3-[(2-chloro-6-ethylphenyl)methoxy]phenyl]propan-1-ol
CID 130373215
3-[[3-(1-hydroxyhexyl)phenyl]carbamoyl]-2-methylbenzoic acid
CID 70503675
3-[[3-[(1R)-1-hydroxybutyl]phenoxy]methyl]pentan-3-ol
CID 69097533
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid
CID 126579823

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-hydroxypentyl)phenoxy]methyl]-3-methylbenzoic acid?
The IUPAC name of 2-[[3-(1-hydroxypentyl)phenoxy]methyl]-3-methylbenzoic acid (CID 70350508) is 2-[[3-(1-hydroxypentyl)phenoxy]methyl]-3-methylbenzoic acid.
What is the SMILES notation for 2-[[3-(1-hydroxypentyl)phenoxy]methyl]-3-methylbenzoic acid?
The canonical SMILES for 2-[[3-(1-hydroxypentyl)phenoxy]methyl]-3-methylbenzoic acid is CCCCC(O)c1cccc(OCc2c(C)cccc2C(=O)O)c1.
What is the InChIKey of 2-[[3-(1-hydroxypentyl)phenoxy]methyl]-3-methylbenzoic acid?
The InChIKey is LPFHKFMJIWVPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-3-4-11-19(21)15-8-6-9-16(12-15)24-13-18-14(2)7-5-10-17(18)20(22)23/h5-10,12,19,21H,3-4,11,13H2,1-2H3,(H,22,23).
What are the key properties of 2-[[3-(1-hydroxypentyl)phenoxy]methyl]-3-methylbenzoic acid?
2-[[3-(1-hydroxypentyl)phenoxy]methyl]-3-methylbenzoic acid has a molecular weight of 328.41 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-hydroxypentyl)phenoxy]methyl]-3-methylbenzoic acid is sourced from PubChem (CID 70350508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).