4-(3,3-dimethylcyclohexen-1-yl)but-3-enal

C12H18O — CID 123217581

IUPAC4-(3,3-dimethylcyclohexen-1-yl)but-3-enal
SMILESCC1(C)C=C(C=CCC=O)CCC1
InChIInChI=1S/C12H18O/c1-12(2)8-5-7-11(10-12)6-3-4-9-13/h3,6,9-10H,4-5,7-8H2,1-2H3
InChIKeyWABSNOZKGHHDPS-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.27
Rot. Bonds3

About 4-(3,3-dimethylcyclohexen-1-yl)but-3-enal

4-(3,3-dimethylcyclohexen-1-yl)but-3-enal (PubChem CID 123217581) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 4-(3,3-dimethylcyclohexen-1-yl)but-3-enal.

Molecular Properties

Compound Name4-(3,3-dimethylcyclohexen-1-yl)but-3-enal
PubChem CID123217581
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name4-(3,3-dimethylcyclohexen-1-yl)but-3-enal
SMILESCC1(C)C=C(C=CCC=O)CCC1
InChIInChI=1S/C12H18O/c1-12(2)8-5-7-11(10-12)6-3-4-9-13/h3,6,9-10H,4-5,7-8H2,1-2H3
InChIKeyWABSNOZKGHHDPS-UHFFFAOYSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3,3-dimethylcyclohexene
CID 142138224
(3,3-dimethylcyclohexen-1-yl)methanol
CID 11116156
1-(dibromomethyl)-3,3-dimethylcyclohexene
CID 139627445
3-(1,3-dimethylcyclohex-2-en-1-yl)-1,3-dimethylcyclohexene
CID 10751327
4-(4-oxobut-1-enyl)benzaldehyde
CID 170481464
2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetaldehyde
CID 11263703
4-(5,6-diamino-2-methyl-3-pyridinyl)but-3-enal
CID 170481971
acetaldehyde;(2S,3S)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 143002875
4-(2,6-dihydroxyphenyl)but-3-enal
CID 170481439
3-(2,2-dimethyl-6-oxocyclohexyl)propanal
CID 90093307
3-oxopropyl 3-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate
CID 164687255
(Z)-6,6,6-trideuteriohex-3-enal
CID 10441654

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylcyclohexen-1-yl)but-3-enal?
The IUPAC name of 4-(3,3-dimethylcyclohexen-1-yl)but-3-enal (CID 123217581) is 4-(3,3-dimethylcyclohexen-1-yl)but-3-enal.
What is the SMILES notation for 4-(3,3-dimethylcyclohexen-1-yl)but-3-enal?
The canonical SMILES for 4-(3,3-dimethylcyclohexen-1-yl)but-3-enal is CC1(C)C=C(C=CCC=O)CCC1.
What is the InChIKey of 4-(3,3-dimethylcyclohexen-1-yl)but-3-enal?
The InChIKey is WABSNOZKGHHDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-12(2)8-5-7-11(10-12)6-3-4-9-13/h3,6,9-10H,4-5,7-8H2,1-2H3.
What are the key properties of 4-(3,3-dimethylcyclohexen-1-yl)but-3-enal?
4-(3,3-dimethylcyclohexen-1-yl)but-3-enal has a molecular weight of 178.28 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylcyclohexen-1-yl)but-3-enal is sourced from PubChem (CID 123217581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).