(E)-3-(4,4-dimethylcyclohexyl)prop-2-enal

C11H18O — CID 130596296

IUPAC(E)-3-(4,4-dimethylcyclohexyl)prop-2-enal
SMILESCC1(C)CCC(/C=C/C=O)CC1
InChIInChI=1S/C11H18O/c1-11(2)7-5-10(6-8-11)4-3-9-12/h3-4,9-10H,5-8H2,1-2H3/b4-3+
InChIKeyHUOZRCNIENQDPP-ONEGZZNKSA-N
MW166.26 g/mol
LogP2.96
Rot. Bonds2

About (E)-3-(4,4-dimethylcyclohexyl)prop-2-enal

(E)-3-(4,4-dimethylcyclohexyl)prop-2-enal (PubChem CID 130596296) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (E)-3-(4,4-dimethylcyclohexyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(4,4-dimethylcyclohexyl)prop-2-enal
PubChem CID130596296
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(E)-3-(4,4-dimethylcyclohexyl)prop-2-enal
SMILESCC1(C)CCC(/C=C/C=O)CC1
InChIInChI=1S/C11H18O/c1-11(2)7-5-10(6-8-11)4-3-9-12/h3-4,9-10H,5-8H2,1-2H3/b4-3+
InChIKeyHUOZRCNIENQDPP-ONEGZZNKSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (E)-3-(4,4-dimethylcyclohexyl)prop-2-enal?
The IUPAC name of (E)-3-(4,4-dimethylcyclohexyl)prop-2-enal (CID 130596296) is (E)-3-(4,4-dimethylcyclohexyl)prop-2-enal.
What is the SMILES notation for (E)-3-(4,4-dimethylcyclohexyl)prop-2-enal?
The canonical SMILES for (E)-3-(4,4-dimethylcyclohexyl)prop-2-enal is CC1(C)CCC(/C=C/C=O)CC1.
What is the InChIKey of (E)-3-(4,4-dimethylcyclohexyl)prop-2-enal?
The InChIKey is HUOZRCNIENQDPP-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H18O/c1-11(2)7-5-10(6-8-11)4-3-9-12/h3-4,9-10H,5-8H2,1-2H3/b4-3+.
What are the key properties of (E)-3-(4,4-dimethylcyclohexyl)prop-2-enal?
(E)-3-(4,4-dimethylcyclohexyl)prop-2-enal has a molecular weight of 166.26 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,4-dimethylcyclohexyl)prop-2-enal is sourced from PubChem (CID 130596296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).