2-methyl-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butanal

C14H24O — CID 175541609

IUPAC2-methyl-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butanal
SMILESCC1=C(C)C(C)(CCC(C)C=O)CCC1
InChIInChI=1S/C14H24O/c1-11(10-15)7-9-14(4)8-5-6-12(2)13(14)3/h10-11H,5-9H2,1-4H3
InChIKeySQOXHRRJYOWPJZ-UHFFFAOYSA-N
MW208.34 g/mol
LogP4.13
Rot. Bonds4

About 2-methyl-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butanal

2-methyl-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butanal (PubChem CID 175541609) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is 2-methyl-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butanal.

Molecular Properties

Compound Name2-methyl-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butanal
PubChem CID175541609
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name2-methyl-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butanal
SMILESCC1=C(C)C(C)(CCC(C)C=O)CCC1
InChIInChI=1S/C14H24O/c1-11(10-15)7-9-14(4)8-5-6-12(2)13(14)3/h10-11H,5-9H2,1-4H3
InChIKeySQOXHRRJYOWPJZ-UHFFFAOYSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 54.13
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butanal?
The IUPAC name of 2-methyl-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butanal (CID 175541609) is 2-methyl-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butanal.
What is the SMILES notation for 2-methyl-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butanal?
The canonical SMILES for 2-methyl-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butanal is CC1=C(C)C(C)(CCC(C)C=O)CCC1.
What is the InChIKey of 2-methyl-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butanal?
The InChIKey is SQOXHRRJYOWPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O/c1-11(10-15)7-9-14(4)8-5-6-12(2)13(14)3/h10-11H,5-9H2,1-4H3.
What are the key properties of 2-methyl-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butanal?
2-methyl-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butanal has a molecular weight of 208.34 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butanal is sourced from PubChem (CID 175541609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).