4-hydroxy-7-[4-(hydroxymethyl)phenyl]-7-oxoheptanoic acid

C14H18O5 — CID 174407683

IUPAC4-hydroxy-7-[4-(hydroxymethyl)phenyl]-7-oxoheptanoic acid
SMILESO=C(O)CCC(O)CCC(=O)c1ccc(CO)cc1
InChIInChI=1S/C14H18O5/c15-9-10-1-3-11(4-2-10)13(17)7-5-12(16)6-8-14(18)19/h1-4,12,15-16H,5-9H2,(H,18,19)
InChIKeyOOYNMMGPBWGSAH-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.37
Rot. Bonds8

About 4-hydroxy-7-[4-(hydroxymethyl)phenyl]-7-oxoheptanoic acid

4-hydroxy-7-[4-(hydroxymethyl)phenyl]-7-oxoheptanoic acid (PubChem CID 174407683) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 4-hydroxy-7-[4-(hydroxymethyl)phenyl]-7-oxoheptanoic acid.

Molecular Properties

Compound Name4-hydroxy-7-[4-(hydroxymethyl)phenyl]-7-oxoheptanoic acid
PubChem CID174407683
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name4-hydroxy-7-[4-(hydroxymethyl)phenyl]-7-oxoheptanoic acid
SMILESO=C(O)CCC(O)CCC(=O)c1ccc(CO)cc1
InChIInChI=1S/C14H18O5/c15-9-10-1-3-11(4-2-10)13(17)7-5-12(16)6-8-14(18)19/h1-4,12,15-16H,5-9H2,(H,18,19)
InChIKeyOOYNMMGPBWGSAH-UHFFFAOYSA-N
XLogP1.37
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(hydroxymethyl)phenyl]pentanoic acid
CID 172883512
4,7,10-trihydroxytridecanedioic acid
CID 174508120
4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid
CID 170818789
4-hydroxy-6-phenylmethoxyhexanoic acid
CID 130913832
cyclopropane;4-(hydroxymethyl)benzoic acid
CID 67743038
6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-1-(4-phenylphenyl)hexan-1-one
CID 160878443
(4S)-4-(tert-butylamino)-5-[4-(hydroxymethyl)anilino]-5-oxopentanoic acid
CID 171058281
3-hydroxy-1-[4-(3-hydroxypropanoyl)phenyl]propan-1-one
CID 168820225
acetic acid;[4-(hydroxymethyl)phenyl]methanol
CID 71354218
1-[4-(hydroxymethyl)phenyl]pentane-1,4-dione;4-(4-oxopentanoyl)benzaldehyde
CID 158398073
5-(4-ethylphenyl)-4-(methylamino)-5-oxopentanoic acid
CID 82347772
3-[4-(3-methylbutanoyl)phenyl]propanoic acid
CID 94686145

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[4-(hydroxymethyl)phenyl]-7-oxoheptanoic acid?
The IUPAC name of 4-hydroxy-7-[4-(hydroxymethyl)phenyl]-7-oxoheptanoic acid (CID 174407683) is 4-hydroxy-7-[4-(hydroxymethyl)phenyl]-7-oxoheptanoic acid.
What is the SMILES notation for 4-hydroxy-7-[4-(hydroxymethyl)phenyl]-7-oxoheptanoic acid?
The canonical SMILES for 4-hydroxy-7-[4-(hydroxymethyl)phenyl]-7-oxoheptanoic acid is O=C(O)CCC(O)CCC(=O)c1ccc(CO)cc1.
What is the InChIKey of 4-hydroxy-7-[4-(hydroxymethyl)phenyl]-7-oxoheptanoic acid?
The InChIKey is OOYNMMGPBWGSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c15-9-10-1-3-11(4-2-10)13(17)7-5-12(16)6-8-14(18)19/h1-4,12,15-16H,5-9H2,(H,18,19).
What are the key properties of 4-hydroxy-7-[4-(hydroxymethyl)phenyl]-7-oxoheptanoic acid?
4-hydroxy-7-[4-(hydroxymethyl)phenyl]-7-oxoheptanoic acid has a molecular weight of 266.29 g/mol, XLogP of 1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[4-(hydroxymethyl)phenyl]-7-oxoheptanoic acid is sourced from PubChem (CID 174407683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).