(4S)-4-(3-oxoprop-1-en-2-yl)cyclohexene-1-carbaldehyde

C10H12O2 — CID 23625545

IUPAC(4S)-4-(3-oxoprop-1-en-2-yl)cyclohexene-1-carbaldehyde
SMILESC=C(C=O)[C@@H]1CC=C(C=O)CC1
InChIInChI=1S/C10H12O2/c1-8(6-11)10-4-2-9(7-12)3-5-10/h2,6-7,10H,1,3-5H2/t10-/m1/s1
InChIKeyLMTPRFICCZFNBL-SNVBAGLBSA-N
MW164.20 g/mol
LogP1.67
Rot. Bonds3

About (4S)-4-(3-oxoprop-1-en-2-yl)cyclohexene-1-carbaldehyde

(4S)-4-(3-oxoprop-1-en-2-yl)cyclohexene-1-carbaldehyde (PubChem CID 23625545) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (4S)-4-(3-oxoprop-1-en-2-yl)cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(4S)-4-(3-oxoprop-1-en-2-yl)cyclohexene-1-carbaldehyde
PubChem CID23625545
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(4S)-4-(3-oxoprop-1-en-2-yl)cyclohexene-1-carbaldehyde
SMILESC=C(C=O)[C@@H]1CC=C(C=O)CC1
InChIInChI=1S/C10H12O2/c1-8(6-11)10-4-2-9(7-12)3-5-10/h2,6-7,10H,1,3-5H2/t10-/m1/s1
InChIKeyLMTPRFICCZFNBL-SNVBAGLBSA-N
XLogP1.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4S)-4-(3-oxoprop-1-en-2-yl)cyclohexene-1-carbaldehyde?
The IUPAC name of (4S)-4-(3-oxoprop-1-en-2-yl)cyclohexene-1-carbaldehyde (CID 23625545) is (4S)-4-(3-oxoprop-1-en-2-yl)cyclohexene-1-carbaldehyde.
What is the SMILES notation for (4S)-4-(3-oxoprop-1-en-2-yl)cyclohexene-1-carbaldehyde?
The canonical SMILES for (4S)-4-(3-oxoprop-1-en-2-yl)cyclohexene-1-carbaldehyde is C=C(C=O)[C@@H]1CC=C(C=O)CC1.
What is the InChIKey of (4S)-4-(3-oxoprop-1-en-2-yl)cyclohexene-1-carbaldehyde?
The InChIKey is LMTPRFICCZFNBL-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H12O2/c1-8(6-11)10-4-2-9(7-12)3-5-10/h2,6-7,10H,1,3-5H2/t10-/m1/s1.
What are the key properties of (4S)-4-(3-oxoprop-1-en-2-yl)cyclohexene-1-carbaldehyde?
(4S)-4-(3-oxoprop-1-en-2-yl)cyclohexene-1-carbaldehyde has a molecular weight of 164.20 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-oxoprop-1-en-2-yl)cyclohexene-1-carbaldehyde is sourced from PubChem (CID 23625545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).