(4-methylcyclohexen-1-yl)-(oxan-3-yl)methanone

C13H20O2 — CID 107136054

IUPAC(4-methylcyclohexen-1-yl)-(oxan-3-yl)methanone
SMILESCC1CC=C(C(=O)C2CCCOC2)CC1
InChIInChI=1S/C13H20O2/c1-10-4-6-11(7-5-10)13(14)12-3-2-8-15-9-12/h6,10,12H,2-5,7-9H2,1H3
InChIKeyHEQQXLKJQXAKME-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.73
Rot. Bonds2

About (4-methylcyclohexen-1-yl)-(oxan-3-yl)methanone

(4-methylcyclohexen-1-yl)-(oxan-3-yl)methanone (PubChem CID 107136054) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (4-methylcyclohexen-1-yl)-(oxan-3-yl)methanone.

Molecular Properties

Compound Name(4-methylcyclohexen-1-yl)-(oxan-3-yl)methanone
PubChem CID107136054
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(4-methylcyclohexen-1-yl)-(oxan-3-yl)methanone
SMILESCC1CC=C(C(=O)C2CCCOC2)CC1
InChIInChI=1S/C13H20O2/c1-10-4-6-11(7-5-10)13(14)12-3-2-8-15-9-12/h6,10,12H,2-5,7-9H2,1H3
InChIKeyHEQQXLKJQXAKME-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Deodarone
CID 14657303
(6S)-2,2,6-trimethyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]oxan-4-one
CID 101162778
5-[3-(3,3-Dimethyloxiranyl)-1-methylenepropyl]-2-methyl-2-cyclohexen-1-one
CID 14191344
(E)-1-[(2R,5R,6R)-6-(2-hydroxyethyl)-5-methyloxan-2-yl]pent-3-en-2-one
CID 24867715
1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-propan-2-yloxycyclohexen-1-yl]propan-1-one
CID 118018398
3-Ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one
CID 10242233
(3E)-1-[(2R,5S,6S)-6-(2-hydroxyethyl)-5-methyltetrahydro-2H-pyran-2-yl]pent-3-en-2-one
CID 5282583
ethyl 2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetate
CID 49765532
Tetrahydrobenzo-pyran-4,7-dione
CID 129695695
2-[(2R)-1-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione
CID 164671453
Methyl 3-(cyclohexen-1-yl)-2-methyl-3-oxopropanoate
CID 176426942
1-[6-(2-Hydroxyethyl)-5-methyloxan-2-yl]pent-3-en-2-one
CID 73020738

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexen-1-yl)-(oxan-3-yl)methanone?
The IUPAC name of (4-methylcyclohexen-1-yl)-(oxan-3-yl)methanone (CID 107136054) is (4-methylcyclohexen-1-yl)-(oxan-3-yl)methanone.
What is the SMILES notation for (4-methylcyclohexen-1-yl)-(oxan-3-yl)methanone?
The canonical SMILES for (4-methylcyclohexen-1-yl)-(oxan-3-yl)methanone is CC1CC=C(C(=O)C2CCCOC2)CC1.
What is the InChIKey of (4-methylcyclohexen-1-yl)-(oxan-3-yl)methanone?
The InChIKey is HEQQXLKJQXAKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10-4-6-11(7-5-10)13(14)12-3-2-8-15-9-12/h6,10,12H,2-5,7-9H2,1H3.
What are the key properties of (4-methylcyclohexen-1-yl)-(oxan-3-yl)methanone?
(4-methylcyclohexen-1-yl)-(oxan-3-yl)methanone has a molecular weight of 208.30 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexen-1-yl)-(oxan-3-yl)methanone is sourced from PubChem (CID 107136054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).