3-(1,3-dimethoxypropan-2-yl)-4,5,6-trimethylcyclohexene

C14H26O2 — CID 20678397

IUPAC3-(1,3-dimethoxypropan-2-yl)-4,5,6-trimethylcyclohexene
SMILESCOCC(COC)C1C=CC(C)C(C)C1C
InChIInChI=1S/C14H26O2/c1-10-6-7-14(12(3)11(10)2)13(8-15-4)9-16-5/h6-7,10-14H,8-9H2,1-5H3
InChIKeyBXAZFCUVNYZQSH-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.99
Rot. Bonds5

About 3-(1,3-dimethoxypropan-2-yl)-4,5,6-trimethylcyclohexene

3-(1,3-dimethoxypropan-2-yl)-4,5,6-trimethylcyclohexene (PubChem CID 20678397) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-(1,3-dimethoxypropan-2-yl)-4,5,6-trimethylcyclohexene.

Molecular Properties

Compound Name3-(1,3-dimethoxypropan-2-yl)-4,5,6-trimethylcyclohexene
PubChem CID20678397
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name3-(1,3-dimethoxypropan-2-yl)-4,5,6-trimethylcyclohexene
SMILESCOCC(COC)C1C=CC(C)C(C)C1C
InChIInChI=1S/C14H26O2/c1-10-6-7-14(12(3)11(10)2)13(8-15-4)9-16-5/h6-7,10-14H,8-9H2,1-5H3
InChIKeyBXAZFCUVNYZQSH-UHFFFAOYSA-N
XLogP2.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Fluoro-1-methoxypropan-2-yl)cyclohexene
CID 89383945
(3R,6R)-3-methyl-6-[1-[(1E)-2-methylbuta-1,3-dienoxy]propan-2-yl]cyclohexene
CID 14467453
(1S,2R,5R,6R)-2-(hydroxymethyl)-5-methyl-6-propylcyclohex-3-en-1-ol
CID 15353101
(1S,2S,5S,6R)-2-(hydroxymethyl)-5-methyl-6-propylcyclohex-3-en-1-ol
CID 15353102
7-Methoxymethyl-2-menthene
CID 129802620
(1r,4r)-7-Methoxymethyl-2-menthene
CID 129802658
3-Ethenyl-5,5-bis(methoxymethyl)-1-methylcyclohexene
CID 135008981
5-Ethenyl-3,3-bis(methoxymethyl)-1-methylcyclohexene
CID 135060488
(1S,2R,4S,5R)-2,4-dimethoxybicyclo[3.2.2]non-6-ene
CID 15248266
(1S,2R,5R,6S)-2-ethyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol
CID 101241335
(4R)-4-(1-hydroperoxypropan-2-yl)-1-methylcyclohexene
CID 101709424
3-(5-Methoxyheptyl)cyclohexene
CID 15053057

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethoxypropan-2-yl)-4,5,6-trimethylcyclohexene?
The IUPAC name of 3-(1,3-dimethoxypropan-2-yl)-4,5,6-trimethylcyclohexene (CID 20678397) is 3-(1,3-dimethoxypropan-2-yl)-4,5,6-trimethylcyclohexene.
What is the SMILES notation for 3-(1,3-dimethoxypropan-2-yl)-4,5,6-trimethylcyclohexene?
The canonical SMILES for 3-(1,3-dimethoxypropan-2-yl)-4,5,6-trimethylcyclohexene is COCC(COC)C1C=CC(C)C(C)C1C.
What is the InChIKey of 3-(1,3-dimethoxypropan-2-yl)-4,5,6-trimethylcyclohexene?
The InChIKey is BXAZFCUVNYZQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-10-6-7-14(12(3)11(10)2)13(8-15-4)9-16-5/h6-7,10-14H,8-9H2,1-5H3.
What are the key properties of 3-(1,3-dimethoxypropan-2-yl)-4,5,6-trimethylcyclohexene?
3-(1,3-dimethoxypropan-2-yl)-4,5,6-trimethylcyclohexene has a molecular weight of 226.36 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethoxypropan-2-yl)-4,5,6-trimethylcyclohexene is sourced from PubChem (CID 20678397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).