6,7-di(propan-2-yl)-2,3,4,5-tetrahydrooxepine

C12H22O — CID 171469801

IUPAC6,7-di(propan-2-yl)-2,3,4,5-tetrahydrooxepine
SMILESCC(C)C1=C(C(C)C)OCCCC1
InChIInChI=1S/C12H22O/c1-9(2)11-7-5-6-8-13-12(11)10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyFGYLYBSMKBCQPE-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.75
Rot. Bonds2

About 6,7-di(propan-2-yl)-2,3,4,5-tetrahydrooxepine

6,7-di(propan-2-yl)-2,3,4,5-tetrahydrooxepine (PubChem CID 171469801) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 6,7-di(propan-2-yl)-2,3,4,5-tetrahydrooxepine.

Molecular Properties

Compound Name6,7-di(propan-2-yl)-2,3,4,5-tetrahydrooxepine
PubChem CID171469801
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name6,7-di(propan-2-yl)-2,3,4,5-tetrahydrooxepine
SMILESCC(C)C1=C(C(C)C)OCCCC1
InChIInChI=1S/C12H22O/c1-9(2)11-7-5-6-8-13-12(11)10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyFGYLYBSMKBCQPE-UHFFFAOYSA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6,7-di(propan-2-yl)-2,3,4,5-tetrahydrooxepine?
The IUPAC name of 6,7-di(propan-2-yl)-2,3,4,5-tetrahydrooxepine (CID 171469801) is 6,7-di(propan-2-yl)-2,3,4,5-tetrahydrooxepine.
What is the SMILES notation for 6,7-di(propan-2-yl)-2,3,4,5-tetrahydrooxepine?
The canonical SMILES for 6,7-di(propan-2-yl)-2,3,4,5-tetrahydrooxepine is CC(C)C1=C(C(C)C)OCCCC1.
What is the InChIKey of 6,7-di(propan-2-yl)-2,3,4,5-tetrahydrooxepine?
The InChIKey is FGYLYBSMKBCQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-9(2)11-7-5-6-8-13-12(11)10(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 6,7-di(propan-2-yl)-2,3,4,5-tetrahydrooxepine?
6,7-di(propan-2-yl)-2,3,4,5-tetrahydrooxepine has a molecular weight of 182.31 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-di(propan-2-yl)-2,3,4,5-tetrahydrooxepine is sourced from PubChem (CID 171469801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).