[5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepin-4-yl]methanol

C14H18O2 — CID 139466686

IUPAC[5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepin-4-yl]methanol
SMILESCc1ccc(C2=C(CO)CCOCC2)cc1
InChIInChI=1S/C14H18O2/c1-11-2-4-12(5-3-11)14-7-9-16-8-6-13(14)10-15/h2-5,15H,6-10H2,1H3
InChIKeyVMNCKVIHKAIMDK-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.55
Rot. Bonds2

About [5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepin-4-yl]methanol

[5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepin-4-yl]methanol (PubChem CID 139466686) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is [5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepin-4-yl]methanol.

Molecular Properties

Compound Name[5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepin-4-yl]methanol
PubChem CID139466686
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name[5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepin-4-yl]methanol
SMILESCc1ccc(C2=C(CO)CCOCC2)cc1
InChIInChI=1S/C14H18O2/c1-11-2-4-12(5-3-11)14-7-9-16-8-6-13(14)10-15/h2-5,15H,6-10H2,1H3
InChIKeyVMNCKVIHKAIMDK-UHFFFAOYSA-N
XLogP2.55
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepin-4-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepin-4-yl]methanol?
The IUPAC name of [5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepin-4-yl]methanol (CID 139466686) is [5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepin-4-yl]methanol.
What is the SMILES notation for [5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepin-4-yl]methanol?
The canonical SMILES for [5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepin-4-yl]methanol is Cc1ccc(C2=C(CO)CCOCC2)cc1.
What is the InChIKey of [5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepin-4-yl]methanol?
The InChIKey is VMNCKVIHKAIMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-11-2-4-12(5-3-11)14-7-9-16-8-6-13(14)10-15/h2-5,15H,6-10H2,1H3.
What are the key properties of [5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepin-4-yl]methanol?
[5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepin-4-yl]methanol has a molecular weight of 218.30 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepin-4-yl]methanol is sourced from PubChem (CID 139466686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).