butan-2-one;2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde

C14H24O2 — CID 133065506

IUPACbutan-2-one;2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
SMILESCC1=CC(C)C(C=O)C(C)C1.CCC(C)=O
InChIInChI=1S/C10H16O.C4H8O/c1-7-4-8(2)10(6-11)9(3)5-7;1-3-4(2)5/h4,6,8-10H,5H2,1-3H3;3H2,1-2H3
InChIKeyDFMKTPQXPWVNAK-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.41
Rot. Bonds2

About butan-2-one;2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde

butan-2-one;2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde (PubChem CID 133065506) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is butan-2-one;2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Namebutan-2-one;2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
PubChem CID133065506
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Namebutan-2-one;2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
SMILESCC1=CC(C)C(C=O)C(C)C1.CCC(C)=O
InChIInChI=1S/C10H16O.C4H8O/c1-7-4-8(2)10(6-11)9(3)5-7;1-3-4(2)5/h4,6,8-10H,5H2,1-3H3;3H2,1-2H3
InChIKeyDFMKTPQXPWVNAK-UHFFFAOYSA-N
XLogP3.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 7373245
N-methyl-N-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]acetamide
CID 11898076
N-methyl-N-[[(1S,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]acetamide
CID 6945433
1-(3,5,6-trimethylcyclohex-3-en-1-yl)propan-1-one
CID 174793746
(1R,5R,6R)-3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 76966126
(1R,5R,6S)-3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 76966124
diethyl-methyl-[2-oxo-2-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methoxy]ethyl]azanium
CID 11889053
methyl (2,4,6-trimethylcyclohex-3-en-1-yl)methyl carbonate
CID 15278415
1,3,4,5-tetramethylcyclohexene
CID 12751050
2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid
CID 89187199
trimethyl-[[(1R,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium
CID 11891418
N-(2-methylpropyl)-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]acetamide
CID 5009124

Frequently Asked Questions

What is the IUPAC name of butan-2-one;2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of butan-2-one;2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde (CID 133065506) is butan-2-one;2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for butan-2-one;2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for butan-2-one;2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde is CC1=CC(C)C(C=O)C(C)C1.CCC(C)=O.
What is the InChIKey of butan-2-one;2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is DFMKTPQXPWVNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O.C4H8O/c1-7-4-8(2)10(6-11)9(3)5-7;1-3-4(2)5/h4,6,8-10H,5H2,1-3H3;3H2,1-2H3.
What are the key properties of butan-2-one;2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde?
butan-2-one;2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 224.34 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 133065506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).