(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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Related Compounds

3-cyclopropylprop-2-enal
CID 57298123
(E)-3-(4-methylcyclohexyl)prop-2-enal
CID 79331612
3-cyclohexylprop-2-enal
CID 54063598
(E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one
CID 130596270
(Z)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enal
CID 117266045
3-(2,2-dimethylcyclopropyl)prop-2-enal
CID 88727761
(E)-3-[4-[(4-ethylphenyl)methoxy]cyclohexyl]prop-2-enal
CID 19612810
(E)-3-(thian-3-yl)prop-2-enal
CID 115012194
3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal
CID 72833007
1,1-dimethylcyclobutane;vanadium
CID 158712416
trans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 131239439
4-[2-[4-(3-oxoprop-1-enyl)cyclohexyl]ethenyl]benzonitrile
CID 56626516

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).