6-methyl-3-[(2-methylpropan-2-yl)oxy]-6-(3-oxobutyl)cyclohex-2-en-1-one

C15H24O3 — CID 10777209

IUPAC6-methyl-3-[(2-methylpropan-2-yl)oxy]-6-(3-oxobutyl)cyclohex-2-en-1-one
SMILESCC(=O)CCC1(C)CCC(OC(C)(C)C)=CC1=O
InChIInChI=1S/C15H24O3/c1-11(16)6-8-15(5)9-7-12(10-13(15)17)18-14(2,3)4/h10H,6-9H2,1-5H3
InChIKeyCCTODQXGZJMMPQ-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.42
Rot. Bonds4

About 6-methyl-3-[(2-methylpropan-2-yl)oxy]-6-(3-oxobutyl)cyclohex-2-en-1-one

6-methyl-3-[(2-methylpropan-2-yl)oxy]-6-(3-oxobutyl)cyclohex-2-en-1-one (PubChem CID 10777209) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 6-methyl-3-[(2-methylpropan-2-yl)oxy]-6-(3-oxobutyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name6-methyl-3-[(2-methylpropan-2-yl)oxy]-6-(3-oxobutyl)cyclohex-2-en-1-one
PubChem CID10777209
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name6-methyl-3-[(2-methylpropan-2-yl)oxy]-6-(3-oxobutyl)cyclohex-2-en-1-one
SMILESCC(=O)CCC1(C)CCC(OC(C)(C)C)=CC1=O
InChIInChI=1S/C15H24O3/c1-11(16)6-8-15(5)9-7-12(10-13(15)17)18-14(2,3)4/h10H,6-9H2,1-5H3
InChIKeyCCTODQXGZJMMPQ-UHFFFAOYSA-N
XLogP3.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,7,7-Trimethyl-7,8-dihydro-6H-chromene-4,5-dione
CID 788398
6-Butyl-3-methoxy-2-cyclohexen-1-one
CID 580988
5,5-Dimethyl-3-oxocyclohex-1-en-1-yl (9z,12z)-octadeca-9,12-dienoate
CID 129753445
3-Methoxy-5-pentyl-2-cyclohexen-1-one
CID 3017092
2-Cyclohexen-1-one, 4-butyl-3-methoxy-
CID 574101
2,6-Dimethyl-2-butyl-2,3-dihydro-4-pyranone
CID 13270905
5,5-Dimethyl-3-oxocyclohex-1-en-1-yl undec-10-enoate
CID 129753911
3-[(1S)-1-methyl-4-(2-methylpropoxy)-2-oxocyclohex-3-en-1-yl]propanal
CID 135066306
5,5-Dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one
CID 135080473
3-(2-Methylpropoxy)-6-(3-oxobutyl)-6-prop-2-enylcyclohex-2-en-1-one
CID 139249588
(5,5-Dimethyl-3-oxocyclohexen-1-yl) octadecanoate
CID 15211980
(5,5-Dimethyl-3-oxocyclohexen-1-yl) decanoate
CID 15211981

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[(2-methylpropan-2-yl)oxy]-6-(3-oxobutyl)cyclohex-2-en-1-one?
The IUPAC name of 6-methyl-3-[(2-methylpropan-2-yl)oxy]-6-(3-oxobutyl)cyclohex-2-en-1-one (CID 10777209) is 6-methyl-3-[(2-methylpropan-2-yl)oxy]-6-(3-oxobutyl)cyclohex-2-en-1-one.
What is the SMILES notation for 6-methyl-3-[(2-methylpropan-2-yl)oxy]-6-(3-oxobutyl)cyclohex-2-en-1-one?
The canonical SMILES for 6-methyl-3-[(2-methylpropan-2-yl)oxy]-6-(3-oxobutyl)cyclohex-2-en-1-one is CC(=O)CCC1(C)CCC(OC(C)(C)C)=CC1=O.
What is the InChIKey of 6-methyl-3-[(2-methylpropan-2-yl)oxy]-6-(3-oxobutyl)cyclohex-2-en-1-one?
The InChIKey is CCTODQXGZJMMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-11(16)6-8-15(5)9-7-12(10-13(15)17)18-14(2,3)4/h10H,6-9H2,1-5H3.
What are the key properties of 6-methyl-3-[(2-methylpropan-2-yl)oxy]-6-(3-oxobutyl)cyclohex-2-en-1-one?
6-methyl-3-[(2-methylpropan-2-yl)oxy]-6-(3-oxobutyl)cyclohex-2-en-1-one has a molecular weight of 252.35 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(2-methylpropan-2-yl)oxy]-6-(3-oxobutyl)cyclohex-2-en-1-one is sourced from PubChem (CID 10777209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).