3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal

C14H22O — CID 141476542

IUPAC3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal
SMILESCC(=CC=O)CC1=C(C)CCCC1(C)C
InChIInChI=1S/C14H22O/c1-11(7-9-15)10-13-12(2)6-5-8-14(13,3)4/h7,9H,5-6,8,10H2,1-4H3
InChIKeyDHGKAMGPNNTEKG-UHFFFAOYSA-N
MW206.33 g/mol
LogP4.05
Rot. Bonds3

About 3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal

3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal (PubChem CID 141476542) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal.

Molecular Properties

Compound Name3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal
PubChem CID141476542
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal
SMILESCC(=CC=O)CC1=C(C)CCCC1(C)C
InChIInChI=1S/C14H22O/c1-11(7-9-15)10-13-12(2)6-5-8-14(13,3)4/h7,9H,5-6,8,10H2,1-4H3
InChIKeyDHGKAMGPNNTEKG-UHFFFAOYSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 54.05
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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Related Compounds

(6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal
CID 165111449
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317
(Z)-N,N,4-trimethyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enamide
CID 10588597
(4E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,4-dien-1-one
CID 18653756
[(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate
CID 15895494
2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde
CID 11228964
(E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal
CID 15381898
4-acetyl-N-methyl-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1-carboxamide
CID 126551416
(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-4-en-1-ol
CID 5372327
(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-en-1-ol
CID 5372328
(2,6,6-trimethylcyclohexen-1-yl)methanamine;hydrochloride
CID 155858654

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal?
The IUPAC name of 3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal (CID 141476542) is 3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal.
What is the SMILES notation for 3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal?
The canonical SMILES for 3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal is CC(=CC=O)CC1=C(C)CCCC1(C)C.
What is the InChIKey of 3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal?
The InChIKey is DHGKAMGPNNTEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-11(7-9-15)10-13-12(2)6-5-8-14(13,3)4/h7,9H,5-6,8,10H2,1-4H3.
What are the key properties of 3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal?
3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal has a molecular weight of 206.33 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal is sourced from PubChem (CID 141476542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).