(1R,5S)-3-formyl-5-hydroxy-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid

C12H16O4 — CID 24858892

IUPAC(1R,5S)-3-formyl-5-hydroxy-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid
SMILESCC(C)=CC[C@@]1(C(=O)O)C=C(C=O)C[C@@H]1O
InChIInChI=1S/C12H16O4/c1-8(2)3-4-12(11(15)16)6-9(7-13)5-10(12)14/h3,6-7,10,14H,4-5H2,1-2H3,(H,15,16)/t10-,12+/m0/s1
InChIKeyCSSWNGXGRIVQEO-CMPLNLGQSA-N
MW224.26 g/mol
LogP1.30
Rot. Bonds4

About (1R,5S)-3-formyl-5-hydroxy-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid

(1R,5S)-3-formyl-5-hydroxy-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid (PubChem CID 24858892) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1R,5S)-3-formyl-5-hydroxy-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-formyl-5-hydroxy-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid
PubChem CID24858892
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1R,5S)-3-formyl-5-hydroxy-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid
SMILESCC(C)=CC[C@@]1(C(=O)O)C=C(C=O)C[C@@H]1O
InChIInChI=1S/C12H16O4/c1-8(2)3-4-12(11(15)16)6-9(7-13)5-10(12)14/h3,6-7,10,14H,4-5H2,1-2H3,(H,15,16)/t10-,12+/m0/s1
InChIKeyCSSWNGXGRIVQEO-CMPLNLGQSA-N
XLogP1.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid
CID 75090490
4,4-dimethyl-1-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid
CID 79428838
(1R)-1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylic acid
CID 102597110
trans-(1S,2S,4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid
CID 1354900
4-formyl-2,3-dihydro-1H-pyrrole-2-carboxylic acid
CID 126622989
5-hydroxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carboxylic acid
CID 154396725
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
(1S,2R,4R,6S)-1,6-bis(3-methylbut-2-enyl)-3-oxatricyclo[4.3.1.02,4]decane-5,10-dione
CID 23731136
formaldehyde;2-[1-(3-methylbut-2-enyl)cyclopropyl]acetaldehyde
CID 87279246
4-methyl-1-(3-methylbut-2-enyl)cyclohexane-1-carbaldehyde
CID 130743601
3-methoxy-5-methyl-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 11369428

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-formyl-5-hydroxy-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of (1R,5S)-3-formyl-5-hydroxy-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid (CID 24858892) is (1R,5S)-3-formyl-5-hydroxy-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-formyl-5-hydroxy-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,5S)-3-formyl-5-hydroxy-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid is CC(C)=CC[C@@]1(C(=O)O)C=C(C=O)C[C@@H]1O.
What is the InChIKey of (1R,5S)-3-formyl-5-hydroxy-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid?
The InChIKey is CSSWNGXGRIVQEO-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(2)3-4-12(11(15)16)6-9(7-13)5-10(12)14/h3,6-7,10,14H,4-5H2,1-2H3,(H,15,16)/t10-,12+/m0/s1.
What are the key properties of (1R,5S)-3-formyl-5-hydroxy-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid?
(1R,5S)-3-formyl-5-hydroxy-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-formyl-5-hydroxy-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 24858892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).