ethane;1-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)oxypropan-2-one

C14H24O2 — CID 143343141

IUPACethane;1-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)oxypropan-2-one
SMILESCC.CCC1=CCC(OCC(C)=O)C(C)=C1
InChIInChI=1S/C12H18O2.C2H6/c1-4-11-5-6-12(9(2)7-11)14-8-10(3)13;1-2/h5,7,12H,4,6,8H2,1-3H3;1-2H3
InChIKeySAMSMTWYJIYXJI-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.67
Rot. Bonds4

About ethane;1-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)oxypropan-2-one

ethane;1-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)oxypropan-2-one (PubChem CID 143343141) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is ethane;1-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)oxypropan-2-one.

Molecular Properties

Compound Nameethane;1-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)oxypropan-2-one
PubChem CID143343141
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Nameethane;1-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)oxypropan-2-one
SMILESCC.CCC1=CCC(OCC(C)=O)C(C)=C1
InChIInChI=1S/C12H18O2.C2H6/c1-4-11-5-6-12(9(2)7-11)14-8-10(3)13;1-2/h5,7,12H,4,6,8H2,1-3H3;1-2H3
InChIKeySAMSMTWYJIYXJI-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]ethanone
CID 11182856
6-Acetyl-2,3,6-trimethyl-5,6-dihydropyran
CID 129792870
1-[(E)-3-methylhex-2-enoxy]butan-2-one
CID 134896029
(4Z)-3-ethoxy-4-(1-fluoroethenyl)hepta-4,6-dien-2-one
CID 144482396
8aH-chromen-3-one
CID 21899297
1-(5-methyl-3,6-dihydro-2H-pyran-2-yl)ethanone
CID 21986131
Carbanide;1-(2,6-dimethylbenzene-4-id-1-yl)oxypropan-2-one;yttrium
CID 59905131
1-(1,4,6-Trimethylcyclohexa-2,4-dien-1-yl)oxypropan-2-one
CID 68173482
6-Methoxy-4-(prop-2-en-1-yl)cyclohexa-2,4-dien-1-one
CID 71441818
1-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-one
CID 87857724
2-(4-Tert-butylcyclohexa-2,4-dien-1-yl)oxyacetaldehyde
CID 88858216
1-(3-Methylocta-2,6-dienoxy)propan-2-one
CID 117666361

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)oxypropan-2-one?
The IUPAC name of ethane;1-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)oxypropan-2-one (CID 143343141) is ethane;1-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)oxypropan-2-one.
What is the SMILES notation for ethane;1-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)oxypropan-2-one?
The canonical SMILES for ethane;1-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)oxypropan-2-one is CC.CCC1=CCC(OCC(C)=O)C(C)=C1.
What is the InChIKey of ethane;1-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)oxypropan-2-one?
The InChIKey is SAMSMTWYJIYXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2.C2H6/c1-4-11-5-6-12(9(2)7-11)14-8-10(3)13;1-2/h5,7,12H,4,6,8H2,1-3H3;1-2H3.
What are the key properties of ethane;1-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)oxypropan-2-one?
ethane;1-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)oxypropan-2-one has a molecular weight of 224.34 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)oxypropan-2-one is sourced from PubChem (CID 143343141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).