3-[(Z)-but-1-enyl]-4,7-dimethyl-6,7-dihydro-1H-2-benzoxepin-5-one;ethane

C18H26O2 — CID 142848740

IUPAC3-[(Z)-but-1-enyl]-4,7-dimethyl-6,7-dihydro-1H-2-benzoxepin-5-one;ethane
SMILESCC.CC/C=C\C1=C(C)C(=O)C2=C(C=CC(C)C2)CO1
InChIInChI=1S/C16H20O2.C2H6/c1-4-5-6-15-12(3)16(17)14-9-11(2)7-8-13(14)10-18-15;1-2/h5-8,11H,4,9-10H2,1-3H3;1-2H3/b6-5-;
InChIKeyYAQUBKXYQFGDAH-YSMBQZINSA-N
MW274.40 g/mol
LogP4.74
Rot. Bonds2

About 3-[(Z)-but-1-enyl]-4,7-dimethyl-6,7-dihydro-1H-2-benzoxepin-5-one;ethane

3-[(Z)-but-1-enyl]-4,7-dimethyl-6,7-dihydro-1H-2-benzoxepin-5-one;ethane (PubChem CID 142848740) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 3-[(Z)-but-1-enyl]-4,7-dimethyl-6,7-dihydro-1H-2-benzoxepin-5-one;ethane.

Molecular Properties

Compound Name3-[(Z)-but-1-enyl]-4,7-dimethyl-6,7-dihydro-1H-2-benzoxepin-5-one;ethane
PubChem CID142848740
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name3-[(Z)-but-1-enyl]-4,7-dimethyl-6,7-dihydro-1H-2-benzoxepin-5-one;ethane
SMILESCC.CC/C=C\C1=C(C)C(=O)C2=C(C=CC(C)C2)CO1
InChIInChI=1S/C16H20O2.C2H6/c1-4-5-6-15-12(3)16(17)14-9-11(2)7-8-13(14)10-18-15;1-2/h5-8,11H,4,9-10H2,1-3H3;1-2H3/b6-5-;
InChIKeyYAQUBKXYQFGDAH-YSMBQZINSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-but-1-enyl]-4,7-dimethyl-6,7-dihydro-1H-2-benzoxepin-5-one;ethane?
The IUPAC name of 3-[(Z)-but-1-enyl]-4,7-dimethyl-6,7-dihydro-1H-2-benzoxepin-5-one;ethane (CID 142848740) is 3-[(Z)-but-1-enyl]-4,7-dimethyl-6,7-dihydro-1H-2-benzoxepin-5-one;ethane.
What is the SMILES notation for 3-[(Z)-but-1-enyl]-4,7-dimethyl-6,7-dihydro-1H-2-benzoxepin-5-one;ethane?
The canonical SMILES for 3-[(Z)-but-1-enyl]-4,7-dimethyl-6,7-dihydro-1H-2-benzoxepin-5-one;ethane is CC.CC/C=C\C1=C(C)C(=O)C2=C(C=CC(C)C2)CO1.
What is the InChIKey of 3-[(Z)-but-1-enyl]-4,7-dimethyl-6,7-dihydro-1H-2-benzoxepin-5-one;ethane?
The InChIKey is YAQUBKXYQFGDAH-YSMBQZINSA-N. The full InChI is InChI=1S/C16H20O2.C2H6/c1-4-5-6-15-12(3)16(17)14-9-11(2)7-8-13(14)10-18-15;1-2/h5-8,11H,4,9-10H2,1-3H3;1-2H3/b6-5-;.
What are the key properties of 3-[(Z)-but-1-enyl]-4,7-dimethyl-6,7-dihydro-1H-2-benzoxepin-5-one;ethane?
3-[(Z)-but-1-enyl]-4,7-dimethyl-6,7-dihydro-1H-2-benzoxepin-5-one;ethane has a molecular weight of 274.40 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-but-1-enyl]-4,7-dimethyl-6,7-dihydro-1H-2-benzoxepin-5-one;ethane is sourced from PubChem (CID 142848740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).