4,4-dimethyl-5-methylidene-1,3-dihydro-2-benzoxepine;ethane

C15H22O — CID 142064423

IUPAC4,4-dimethyl-5-methylidene-1,3-dihydro-2-benzoxepine;ethane
SMILESC=C1c2ccccc2COCC1(C)C.CC
InChIInChI=1S/C13H16O.C2H6/c1-10-12-7-5-4-6-11(12)8-14-9-13(10,2)3;1-2/h4-7H,1,8-9H2,2-3H3;1-2H3
InChIKeyYSSZCTBBLVFRPC-UHFFFAOYSA-N
MW218.34 g/mol
LogP4.28
Rot. Bonds

About 4,4-dimethyl-5-methylidene-1,3-dihydro-2-benzoxepine;ethane

4,4-dimethyl-5-methylidene-1,3-dihydro-2-benzoxepine;ethane (PubChem CID 142064423) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 4,4-dimethyl-5-methylidene-1,3-dihydro-2-benzoxepine;ethane.

Molecular Properties

Compound Name4,4-dimethyl-5-methylidene-1,3-dihydro-2-benzoxepine;ethane
PubChem CID142064423
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name4,4-dimethyl-5-methylidene-1,3-dihydro-2-benzoxepine;ethane
SMILESC=C1c2ccccc2COCC1(C)C.CC
InChIInChI=1S/C13H16O.C2H6/c1-10-12-7-5-4-6-11(12)8-14-9-13(10,2)3;1-2/h4-7H,1,8-9H2,2-3H3;1-2H3
InChIKeyYSSZCTBBLVFRPC-UHFFFAOYSA-N
XLogP4.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-methylidene-1,3-dihydro-2-benzoxepine;ethane?
The IUPAC name of 4,4-dimethyl-5-methylidene-1,3-dihydro-2-benzoxepine;ethane (CID 142064423) is 4,4-dimethyl-5-methylidene-1,3-dihydro-2-benzoxepine;ethane.
What is the SMILES notation for 4,4-dimethyl-5-methylidene-1,3-dihydro-2-benzoxepine;ethane?
The canonical SMILES for 4,4-dimethyl-5-methylidene-1,3-dihydro-2-benzoxepine;ethane is C=C1c2ccccc2COCC1(C)C.CC.
What is the InChIKey of 4,4-dimethyl-5-methylidene-1,3-dihydro-2-benzoxepine;ethane?
The InChIKey is YSSZCTBBLVFRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O.C2H6/c1-10-12-7-5-4-6-11(12)8-14-9-13(10,2)3;1-2/h4-7H,1,8-9H2,2-3H3;1-2H3.
What are the key properties of 4,4-dimethyl-5-methylidene-1,3-dihydro-2-benzoxepine;ethane?
4,4-dimethyl-5-methylidene-1,3-dihydro-2-benzoxepine;ethane has a molecular weight of 218.34 g/mol, XLogP of 4.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-methylidene-1,3-dihydro-2-benzoxepine;ethane is sourced from PubChem (CID 142064423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).