(E)-2-methyl-3-(3-methylcyclohex-3-en-1-yl)prop-2-enal

C11H16O — CID 91998695

IUPAC(E)-2-methyl-3-(3-methylcyclohex-3-en-1-yl)prop-2-enal
SMILESCC1=CCCC(/C=C(\C)C=O)C1
InChIInChI=1S/C11H16O/c1-9-4-3-5-11(6-9)7-10(2)8-12/h4,7-8,11H,3,5-6H2,1-2H3/b10-7+
InChIKeyDWSHHYKXQGOUKY-JXMROGBWSA-N
MW164.25 g/mol
LogP2.88
Rot. Bonds2

About (E)-2-methyl-3-(3-methylcyclohex-3-en-1-yl)prop-2-enal

(E)-2-methyl-3-(3-methylcyclohex-3-en-1-yl)prop-2-enal (PubChem CID 91998695) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (E)-2-methyl-3-(3-methylcyclohex-3-en-1-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-2-methyl-3-(3-methylcyclohex-3-en-1-yl)prop-2-enal
PubChem CID91998695
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(E)-2-methyl-3-(3-methylcyclohex-3-en-1-yl)prop-2-enal
SMILESCC1=CCCC(/C=C(\C)C=O)C1
InChIInChI=1S/C11H16O/c1-9-4-3-5-11(6-9)7-10(2)8-12/h4,7-8,11H,3,5-6H2,1-2H3/b10-7+
InChIKeyDWSHHYKXQGOUKY-JXMROGBWSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.88
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 (E)-2-methyl-3-(3-methylcyclohex-3-en-1-yl)prop-2-enal?
The IUPAC name of (E)-2-methyl-3-(3-methylcyclohex-3-en-1-yl)prop-2-enal (CID 91998695) is (E)-2-methyl-3-(3-methylcyclohex-3-en-1-yl)prop-2-enal.
What is the SMILES notation for (E)-2-methyl-3-(3-methylcyclohex-3-en-1-yl)prop-2-enal?
The canonical SMILES for (E)-2-methyl-3-(3-methylcyclohex-3-en-1-yl)prop-2-enal is CC1=CCCC(/C=C(\C)C=O)C1.
What is the InChIKey of (E)-2-methyl-3-(3-methylcyclohex-3-en-1-yl)prop-2-enal?
The InChIKey is DWSHHYKXQGOUKY-JXMROGBWSA-N. The full InChI is InChI=1S/C11H16O/c1-9-4-3-5-11(6-9)7-10(2)8-12/h4,7-8,11H,3,5-6H2,1-2H3/b10-7+.
What are the key properties of (E)-2-methyl-3-(3-methylcyclohex-3-en-1-yl)prop-2-enal?
(E)-2-methyl-3-(3-methylcyclohex-3-en-1-yl)prop-2-enal has a molecular weight of 164.25 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(3-methylcyclohex-3-en-1-yl)prop-2-enal is sourced from PubChem (CID 91998695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).