2-(cyclohexen-1-yl)-3,4,4-trimethylpent-2-enal

C14H22O — CID 140525623

IUPAC2-(cyclohexen-1-yl)-3,4,4-trimethylpent-2-enal
SMILESCC(=C(C=O)C1=CCCCC1)C(C)(C)C
InChIInChI=1S/C14H22O/c1-11(14(2,3)4)13(10-15)12-8-6-5-7-9-12/h8,10H,5-7,9H2,1-4H3
InChIKeyIFBLQKALVINCBA-UHFFFAOYSA-N
MW206.33 g/mol
LogP4.05
Rot. Bonds2

About 2-(cyclohexen-1-yl)-3,4,4-trimethylpent-2-enal

2-(cyclohexen-1-yl)-3,4,4-trimethylpent-2-enal (PubChem CID 140525623) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-3,4,4-trimethylpent-2-enal.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-3,4,4-trimethylpent-2-enal
PubChem CID140525623
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name2-(cyclohexen-1-yl)-3,4,4-trimethylpent-2-enal
SMILESCC(=C(C=O)C1=CCCCC1)C(C)(C)C
InChIInChI=1S/C14H22O/c1-11(14(2,3)4)13(10-15)12-8-6-5-7-9-12/h8,10H,5-7,9H2,1-4H3
InChIKeyIFBLQKALVINCBA-UHFFFAOYSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(cyclohexen-1-yl)-2,3,3-trimethylbut-1-en-1-ol
CID 161095188
1-(3,3-dimethylbut-1-en-2-yl)cyclohexene
CID 91451932
tert-butyl-[1-(cyclohexen-1-yl)ethenoxy]-dimethylsilane
CID 10955633
1-(cyclohexen-1-yl)propane-1,2-dione
CID 68719323
1-[(Z)-1-chloro-3,3-dimethylbut-1-enyl]cyclohexene
CID 10997998
1-(cyclohexen-1-yl)-2,2,3,3-tetramethylbutan-1-one
CID 130677283
2,2-dimethylpropanoyl cyclohexene-1-carboxylate
CID 101420959
1-(cyclohexen-1-yl)ethanone;propane
CID 142317492
N,N-dimethylcyclohexene-1-carboxamide
CID 11019067
1-(3-methylbut-2-en-2-yl)cycloheptene
CID 101022313
1-(cyclohexen-1-yl)-N-[(E)-prop-1-enyl]ethanimine
CID 13143551
acetic acid;cyclohexene-1-carbaldehyde
CID 175385909

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-3,4,4-trimethylpent-2-enal?
The IUPAC name of 2-(cyclohexen-1-yl)-3,4,4-trimethylpent-2-enal (CID 140525623) is 2-(cyclohexen-1-yl)-3,4,4-trimethylpent-2-enal.
What is the SMILES notation for 2-(cyclohexen-1-yl)-3,4,4-trimethylpent-2-enal?
The canonical SMILES for 2-(cyclohexen-1-yl)-3,4,4-trimethylpent-2-enal is CC(=C(C=O)C1=CCCCC1)C(C)(C)C.
What is the InChIKey of 2-(cyclohexen-1-yl)-3,4,4-trimethylpent-2-enal?
The InChIKey is IFBLQKALVINCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-11(14(2,3)4)13(10-15)12-8-6-5-7-9-12/h8,10H,5-7,9H2,1-4H3.
What are the key properties of 2-(cyclohexen-1-yl)-3,4,4-trimethylpent-2-enal?
2-(cyclohexen-1-yl)-3,4,4-trimethylpent-2-enal has a molecular weight of 206.33 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-3,4,4-trimethylpent-2-enal is sourced from PubChem (CID 140525623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).