5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid

C12H18O4 — CID 75090490

IUPAC5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid
SMILESCC(C)=CCC1(C(=O)O)C=C(CO)CC1O
InChIInChI=1S/C12H18O4/c1-8(2)3-4-12(11(15)16)6-9(7-13)5-10(12)14/h3,6,10,13-14H,4-5,7H2,1-2H3,(H,15,16)
InChIKeyUUMWBQSWKYTAJH-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.10
Rot. Bonds4

About 5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid

5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid (PubChem CID 75090490) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid
PubChem CID75090490
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid
SMILESCC(C)=CCC1(C(=O)O)C=C(CO)CC1O
InChIInChI=1S/C12H18O4/c1-8(2)3-4-12(11(15)16)6-9(7-13)5-10(12)14/h3,6,10,13-14H,4-5,7H2,1-2H3,(H,15,16)
InChIKeyUUMWBQSWKYTAJH-UHFFFAOYSA-N
XLogP1.10
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-3-formyl-5-hydroxy-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid
CID 24858892
(1R)-1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylic acid
CID 102597110
4,4-dimethyl-1-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid
CID 79428838
trans-(1S,2S,4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid
CID 1354900
3,5-dimethoxy-1,4-bis(4-methylpent-3-enyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 101387933
1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
CID 72929349
5-hydroxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carboxylic acid
CID 154396725
1,4-dimethyl-3-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid
CID 23138091
benzyl 3-hydroxy-3-(3-methylbut-2-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952862
(1R,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one
CID 174188241
[1-(3-methylbut-2-enyl)cyclohexyl]methanol
CID 121012756
1-[1-(3-methylbut-2-enyl)aziridin-2-yl]ethanone
CID 86034685

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid (CID 75090490) is 5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid is CC(C)=CCC1(C(=O)O)C=C(CO)CC1O.
What is the InChIKey of 5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid?
The InChIKey is UUMWBQSWKYTAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(2)3-4-12(11(15)16)6-9(7-13)5-10(12)14/h3,6,10,13-14H,4-5,7H2,1-2H3,(H,15,16).
What are the key properties of 5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid?
5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 75090490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).