ethyl 5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepine-4-carboxylate

C16H20O3 — CID 139466694

IUPACethyl 5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepine-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(C)cc2)CCOCC1
InChIInChI=1S/C16H20O3/c1-3-19-16(17)15-9-11-18-10-8-14(15)13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3
InChIKeyDQNPCNHHLOVTSQ-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.12
Rot. Bonds3

About ethyl 5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepine-4-carboxylate

ethyl 5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepine-4-carboxylate (PubChem CID 139466694) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl 5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepine-4-carboxylate
PubChem CID139466694
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Nameethyl 5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepine-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(C)cc2)CCOCC1
InChIInChI=1S/C16H20O3/c1-3-19-16(17)15-9-11-18-10-8-14(15)13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3
InChIKeyDQNPCNHHLOVTSQ-UHFFFAOYSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-phenylcyclohexene-1-carboxylate
CID 15667923
ethyl 5-methoxy-2-(4-methylphenyl)cyclohexene-1-carboxylate
CID 162702669
ethyl 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate
CID 22026123
ethyl 5-phenyl-3,6-dihydro-2H-pyran-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate
CID 159275978
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 2-(4-chlorophenyl)-4,4-dimethylcyclopentene-1-carboxylate
CID 67226513
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
ethyl 1-benzyl-4-(4-ethylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691472
3-ethoxycarbonyl-4-(4-hydroxyphenyl)-2,5-dihydropyrrole-1-carboxylic acid
CID 135307113
ethyl 2-(4-methylphenyl)-4-piperidin-1-ylcyclohexa-1,3-diene-1-carboxylate
CID 139893182
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepine-4-carboxylate?
The IUPAC name of ethyl 5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepine-4-carboxylate (CID 139466694) is ethyl 5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepine-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepine-4-carboxylate?
The canonical SMILES for ethyl 5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepine-4-carboxylate is CCOC(=O)C1=C(c2ccc(C)cc2)CCOCC1.
What is the InChIKey of ethyl 5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepine-4-carboxylate?
The InChIKey is DQNPCNHHLOVTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-3-19-16(17)15-9-11-18-10-8-14(15)13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3.
What are the key properties of ethyl 5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepine-4-carboxylate?
ethyl 5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepine-4-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepine-4-carboxylate is sourced from PubChem (CID 139466694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).