3-(4-methylcyclohex-3-en-1-yl)-2-methylidenebutanal

C12H18O — CID 15875413

IUPAC3-(4-methylcyclohex-3-en-1-yl)-2-methylidenebutanal
SMILESC=C(C=O)C(C)C1CC=C(C)CC1
InChIInChI=1S/C12H18O/c1-9-4-6-12(7-5-9)11(3)10(2)8-13/h4,8,11-12H,2,5-7H2,1,3H3
InChIKeyFFFSOJPRLLQQAA-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.12
Rot. Bonds3

About 3-(4-methylcyclohex-3-en-1-yl)-2-methylidenebutanal

3-(4-methylcyclohex-3-en-1-yl)-2-methylidenebutanal (PubChem CID 15875413) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 3-(4-methylcyclohex-3-en-1-yl)-2-methylidenebutanal.

Molecular Properties

Compound Name3-(4-methylcyclohex-3-en-1-yl)-2-methylidenebutanal
PubChem CID15875413
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name3-(4-methylcyclohex-3-en-1-yl)-2-methylidenebutanal
SMILESC=C(C=O)C(C)C1CC=C(C)CC1
InChIInChI=1S/C12H18O/c1-9-4-6-12(7-5-9)11(3)10(2)8-13/h4,8,11-12H,2,5-7H2,1,3H3
InChIKeyFFFSOJPRLLQQAA-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylcyclohex-3-en-1-yl)-2-methylidenebutanal?
The IUPAC name of 3-(4-methylcyclohex-3-en-1-yl)-2-methylidenebutanal (CID 15875413) is 3-(4-methylcyclohex-3-en-1-yl)-2-methylidenebutanal.
What is the SMILES notation for 3-(4-methylcyclohex-3-en-1-yl)-2-methylidenebutanal?
The canonical SMILES for 3-(4-methylcyclohex-3-en-1-yl)-2-methylidenebutanal is C=C(C=O)C(C)C1CC=C(C)CC1.
What is the InChIKey of 3-(4-methylcyclohex-3-en-1-yl)-2-methylidenebutanal?
The InChIKey is FFFSOJPRLLQQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-9-4-6-12(7-5-9)11(3)10(2)8-13/h4,8,11-12H,2,5-7H2,1,3H3.
What are the key properties of 3-(4-methylcyclohex-3-en-1-yl)-2-methylidenebutanal?
3-(4-methylcyclohex-3-en-1-yl)-2-methylidenebutanal has a molecular weight of 178.27 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylcyclohex-3-en-1-yl)-2-methylidenebutanal is sourced from PubChem (CID 15875413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).