4-[4-(cyclopropanecarbonyl)phenyl]-3,4-dihydroxybutanoic acid

C14H16O5 — CID 171878414

IUPAC4-[4-(cyclopropanecarbonyl)phenyl]-3,4-dihydroxybutanoic acid
SMILESO=C(O)CC(O)C(O)c1ccc(C(=O)C2CC2)cc1
InChIInChI=1S/C14H16O5/c15-11(7-12(16)17)14(19)10-5-3-9(4-6-10)13(18)8-1-2-8/h3-6,8,11,14-15,19H,1-2,7H2,(H,16,17)
InChIKeyZMHUCPUJUVWKDQ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.15
Rot. Bonds6

About 4-[4-(cyclopropanecarbonyl)phenyl]-3,4-dihydroxybutanoic acid

4-[4-(cyclopropanecarbonyl)phenyl]-3,4-dihydroxybutanoic acid (PubChem CID 171878414) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-[4-(cyclopropanecarbonyl)phenyl]-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-[4-(cyclopropanecarbonyl)phenyl]-3,4-dihydroxybutanoic acid
PubChem CID171878414
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name4-[4-(cyclopropanecarbonyl)phenyl]-3,4-dihydroxybutanoic acid
SMILESO=C(O)CC(O)C(O)c1ccc(C(=O)C2CC2)cc1
InChIInChI=1S/C14H16O5/c15-11(7-12(16)17)14(19)10-5-3-9(4-6-10)13(18)8-1-2-8/h3-6,8,11,14-15,19H,1-2,7H2,(H,16,17)
InChIKeyZMHUCPUJUVWKDQ-UHFFFAOYSA-N
XLogP1.15
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Ethane-1,2-diol;terephthalic acid
CID 16212789
4-Cyclopropylbenzoic acid
CID 282064
4-(2-Hydroxyethyl)benzoic acid
CID 506062
4-(1-Hydroxyethyl)benzoic acid
CID 506061
4,4'-(Hydroxymethylene)dibenzoic acid
CID 591010
4-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid
CID 50993667
4-[(E,2S)-7-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid
CID 50993668
4-[(E,2S)-2,7-dihydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid
CID 50993669
4-(3,6-Dioxocyclohexa-1,4-dien-1-yl)benzoic acid
CID 557508
Benzoic acid, 4-(3-hydroxypropyl)-
CID 3041922
Benzoic acid, 4-(4-hydroxybutyl)-
CID 3042036
4-(1-Hydroxyethyl)benzoic acid, (R)-
CID 13435929

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropanecarbonyl)phenyl]-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-[4-(cyclopropanecarbonyl)phenyl]-3,4-dihydroxybutanoic acid (CID 171878414) is 4-[4-(cyclopropanecarbonyl)phenyl]-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-[4-(cyclopropanecarbonyl)phenyl]-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-[4-(cyclopropanecarbonyl)phenyl]-3,4-dihydroxybutanoic acid is O=C(O)CC(O)C(O)c1ccc(C(=O)C2CC2)cc1.
What is the InChIKey of 4-[4-(cyclopropanecarbonyl)phenyl]-3,4-dihydroxybutanoic acid?
The InChIKey is ZMHUCPUJUVWKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c15-11(7-12(16)17)14(19)10-5-3-9(4-6-10)13(18)8-1-2-8/h3-6,8,11,14-15,19H,1-2,7H2,(H,16,17).
What are the key properties of 4-[4-(cyclopropanecarbonyl)phenyl]-3,4-dihydroxybutanoic acid?
4-[4-(cyclopropanecarbonyl)phenyl]-3,4-dihydroxybutanoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropanecarbonyl)phenyl]-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171878414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).