6,7-ditert-butyl-2,3,4,5-tetrahydrooxepine

C14H26O — CID 171761370

IUPAC6,7-ditert-butyl-2,3,4,5-tetrahydrooxepine
SMILESCC(C)(C)C1=C(C(C)(C)C)OCCCC1
InChIInChI=1S/C14H26O/c1-13(2,3)11-9-7-8-10-15-12(11)14(4,5)6/h7-10H2,1-6H3
InChIKeyJVCJYHQPFUAFOC-UHFFFAOYSA-N
MW210.36 g/mol
LogP4.53
Rot. Bonds

About 6,7-ditert-butyl-2,3,4,5-tetrahydrooxepine

6,7-ditert-butyl-2,3,4,5-tetrahydrooxepine (PubChem CID 171761370) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is 6,7-ditert-butyl-2,3,4,5-tetrahydrooxepine.

Molecular Properties

Compound Name6,7-ditert-butyl-2,3,4,5-tetrahydrooxepine
PubChem CID171761370
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name6,7-ditert-butyl-2,3,4,5-tetrahydrooxepine
SMILESCC(C)(C)C1=C(C(C)(C)C)OCCCC1
InChIInChI=1S/C14H26O/c1-13(2,3)11-9-7-8-10-15-12(11)14(4,5)6/h7-10H2,1-6H3
InChIKeyJVCJYHQPFUAFOC-UHFFFAOYSA-N
XLogP4.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6,7-ditert-butyl-2,3,4,5-tetrahydrooxepine with MolForge

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

Launch Full Analysis

Related Compounds

6-ethyl-5-(2-fluoropropyl)-3-methyl-3,4-dihydro-2H-pyran
CID 89247360
3-Fluoro-2,8,8-trimethyl-9-[(2-methylpropan-2-yl)oxy]non-2-ene
CID 117825140
5,5-Difluoro-4,4-dimethyl-6,7-di(propan-2-yl)-2,3-dihydrooxepine
CID 145281175
3-Methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran
CID 574519
3-Methyl-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[b]furan
CID 90077856
5,5-Difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine
CID 145281192
(3R)-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-2H-cyclodeca[b]pyran
CID 10965735
2-Methoxy-1,3,3-trimethylcyclohexene
CID 17900793
16-Methyl-13-oxabicyclo[10.5.0]heptadec-1(12)-ene
CID 18942869
4,5-Ditert-butyl-2-propyl-2,3-dihydrofuran
CID 20773255
5,6-ditert-butyl-3-methyl-3,4-dihydro-2H-pyran
CID 23402626
3,3,5-Trimethyl-cyclohepten-1-yl ethyl ether
CID 57044892

Frequently Asked Questions

What is the IUPAC name of 6,7-ditert-butyl-2,3,4,5-tetrahydrooxepine?
The IUPAC name of 6,7-ditert-butyl-2,3,4,5-tetrahydrooxepine (CID 171761370) is 6,7-ditert-butyl-2,3,4,5-tetrahydrooxepine.
What is the SMILES notation for 6,7-ditert-butyl-2,3,4,5-tetrahydrooxepine?
The canonical SMILES for 6,7-ditert-butyl-2,3,4,5-tetrahydrooxepine is CC(C)(C)C1=C(C(C)(C)C)OCCCC1.
What is the InChIKey of 6,7-ditert-butyl-2,3,4,5-tetrahydrooxepine?
The InChIKey is JVCJYHQPFUAFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O/c1-13(2,3)11-9-7-8-10-15-12(11)14(4,5)6/h7-10H2,1-6H3.
What are the key properties of 6,7-ditert-butyl-2,3,4,5-tetrahydrooxepine?
6,7-ditert-butyl-2,3,4,5-tetrahydrooxepine has a molecular weight of 210.36 g/mol, XLogP of 4.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-ditert-butyl-2,3,4,5-tetrahydrooxepine is sourced from PubChem (CID 171761370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).