(3S,5R)-3-hydroxy-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentene-1-carbaldehyde

C10H12O3 — CID 3062370

IUPAC(3S,5R)-3-hydroxy-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentene-1-carbaldehyde
SMILESC=C(C=O)[C@H]1C[C@H](O)C(C)=C1C=O
InChIInChI=1S/C10H12O3/c1-6(4-11)8-3-10(13)7(2)9(8)5-12/h4-5,8,10,13H,1,3H2,2H3/t8-,10+/m1/s1
InChIKeyHPPDWCXQOXACSB-SCZZXKLOSA-N
MW180.20 g/mol
LogP0.64
Rot. Bonds3

About (3S,5R)-3-hydroxy-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentene-1-carbaldehyde

(3S,5R)-3-hydroxy-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentene-1-carbaldehyde (PubChem CID 3062370) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (3S,5R)-3-hydroxy-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentene-1-carbaldehyde.

Molecular Properties

Compound Name(3S,5R)-3-hydroxy-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentene-1-carbaldehyde
PubChem CID3062370
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(3S,5R)-3-hydroxy-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentene-1-carbaldehyde
SMILESC=C(C=O)[C@H]1C[C@H](O)C(C)=C1C=O
InChIInChI=1S/C10H12O3/c1-6(4-11)8-3-10(13)7(2)9(8)5-12/h4-5,8,10,13H,1,3H2,2H3/t8-,10+/m1/s1
InChIKeyHPPDWCXQOXACSB-SCZZXKLOSA-N
XLogP0.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-hydroxy-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentene-1-carbaldehyde?
The IUPAC name of (3S,5R)-3-hydroxy-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentene-1-carbaldehyde (CID 3062370) is (3S,5R)-3-hydroxy-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentene-1-carbaldehyde.
What is the SMILES notation for (3S,5R)-3-hydroxy-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentene-1-carbaldehyde?
The canonical SMILES for (3S,5R)-3-hydroxy-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentene-1-carbaldehyde is C=C(C=O)[C@H]1C[C@H](O)C(C)=C1C=O.
What is the InChIKey of (3S,5R)-3-hydroxy-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentene-1-carbaldehyde?
The InChIKey is HPPDWCXQOXACSB-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H12O3/c1-6(4-11)8-3-10(13)7(2)9(8)5-12/h4-5,8,10,13H,1,3H2,2H3/t8-,10+/m1/s1.
What are the key properties of (3S,5R)-3-hydroxy-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentene-1-carbaldehyde?
(3S,5R)-3-hydroxy-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentene-1-carbaldehyde has a molecular weight of 180.20 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-hydroxy-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentene-1-carbaldehyde is sourced from PubChem (CID 3062370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).