6-methyl-2-(4-methylcyclohex-3-en-1-yl)-2,3,4,7-tetrahydrooxepine

C14H22O — CID 91749733

IUPAC6-methyl-2-(4-methylcyclohex-3-en-1-yl)-2,3,4,7-tetrahydrooxepine
SMILESCC1=CCC(C2CCC=C(C)CO2)CC1
InChIInChI=1S/C14H22O/c1-11-6-8-13(9-7-11)14-5-3-4-12(2)10-15-14/h4,6,13-14H,3,5,7-10H2,1-2H3
InChIKeyQTWUDCCAKQVTQQ-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.86
Rot. Bonds1

About 6-methyl-2-(4-methylcyclohex-3-en-1-yl)-2,3,4,7-tetrahydrooxepine

6-methyl-2-(4-methylcyclohex-3-en-1-yl)-2,3,4,7-tetrahydrooxepine (PubChem CID 91749733) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 6-methyl-2-(4-methylcyclohex-3-en-1-yl)-2,3,4,7-tetrahydrooxepine.

Molecular Properties

Compound Name6-methyl-2-(4-methylcyclohex-3-en-1-yl)-2,3,4,7-tetrahydrooxepine
PubChem CID91749733
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name6-methyl-2-(4-methylcyclohex-3-en-1-yl)-2,3,4,7-tetrahydrooxepine
SMILESCC1=CCC(C2CCC=C(C)CO2)CC1
InChIInChI=1S/C14H22O/c1-11-6-8-13(9-7-11)14-5-3-4-12(2)10-15-14/h4,6,13-14H,3,5,7-10H2,1-2H3
InChIKeyQTWUDCCAKQVTQQ-UHFFFAOYSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4-methylcyclohex-3-en-1-yl)-2,3,4,7-tetrahydrooxepine?
The IUPAC name of 6-methyl-2-(4-methylcyclohex-3-en-1-yl)-2,3,4,7-tetrahydrooxepine (CID 91749733) is 6-methyl-2-(4-methylcyclohex-3-en-1-yl)-2,3,4,7-tetrahydrooxepine.
What is the SMILES notation for 6-methyl-2-(4-methylcyclohex-3-en-1-yl)-2,3,4,7-tetrahydrooxepine?
The canonical SMILES for 6-methyl-2-(4-methylcyclohex-3-en-1-yl)-2,3,4,7-tetrahydrooxepine is CC1=CCC(C2CCC=C(C)CO2)CC1.
What is the InChIKey of 6-methyl-2-(4-methylcyclohex-3-en-1-yl)-2,3,4,7-tetrahydrooxepine?
The InChIKey is QTWUDCCAKQVTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-11-6-8-13(9-7-11)14-5-3-4-12(2)10-15-14/h4,6,13-14H,3,5,7-10H2,1-2H3.
What are the key properties of 6-methyl-2-(4-methylcyclohex-3-en-1-yl)-2,3,4,7-tetrahydrooxepine?
6-methyl-2-(4-methylcyclohex-3-en-1-yl)-2,3,4,7-tetrahydrooxepine has a molecular weight of 206.33 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-methylcyclohex-3-en-1-yl)-2,3,4,7-tetrahydrooxepine is sourced from PubChem (CID 91749733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).