ethane;(3Z,6Z)-3-methyl-8-methylidene-2,5-dihydro-1-benzoxecine

C17H22O — CID 143232241

IUPACethane;(3Z,6Z)-3-methyl-8-methylidene-2,5-dihydro-1-benzoxecine
SMILESC=C1/C=C\C/C=C(/C)COc2ccccc21.CC
InChIInChI=1S/C15H16O.C2H6/c1-12-7-3-4-8-13(2)14-9-5-6-10-15(14)16-11-12;1-2/h4-10H,2-3,11H2,1H3;1-2H3/b8-4-,12-7-;
InChIKeyVHVGYJYESNWDHN-NWTNQGNXSA-N
MW242.36 g/mol
LogP5.01
Rot. Bonds

About ethane;(3Z,6Z)-3-methyl-8-methylidene-2,5-dihydro-1-benzoxecine

ethane;(3Z,6Z)-3-methyl-8-methylidene-2,5-dihydro-1-benzoxecine (PubChem CID 143232241) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is ethane;(3Z,6Z)-3-methyl-8-methylidene-2,5-dihydro-1-benzoxecine.

Molecular Properties

Compound Nameethane;(3Z,6Z)-3-methyl-8-methylidene-2,5-dihydro-1-benzoxecine
PubChem CID143232241
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Nameethane;(3Z,6Z)-3-methyl-8-methylidene-2,5-dihydro-1-benzoxecine
SMILESC=C1/C=C\C/C=C(/C)COc2ccccc21.CC
InChIInChI=1S/C15H16O.C2H6/c1-12-7-3-4-8-13(2)14-9-5-6-10-15(14)16-11-12;1-2/h4-10H,2-3,11H2,1H3;1-2H3/b8-4-,12-7-;
InChIKeyVHVGYJYESNWDHN-NWTNQGNXSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.36
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;(3Z,6Z)-3-methyl-8-methylidene-2,5-dihydro-1-benzoxecine 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

1-benzofuran-3-one;ethane
CID 90876800
4-methyl-2H-1,3-benzoxazine
CID 129065848
7-methyl-6H-benzo[c]chromene
CID 138981577
6H-benzo[c]chromene;hydrobromide
CID 70547533
3-bromo-4-ethyl-2H-chromene
CID 121216667
8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,10,14,16-heptaene
CID 174046531
(3Z,22Z)-7,19-dimethyl-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione
CID 102018060
8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,10,12,14-heptaene
CID 70373650
sodium;hydride;4-methyl-2H-chromene
CID 173094334
9-iodo-3H-xanthene
CID 174776721
3-cyclopropyl-2-methyl-4-(2-methylphenyl)cyclohepta-1,3,5-triene;ethane
CID 143232172
ethane;3-methyl-1-(4-methyl-2H-chromen-3-yl)butan-2-one;sulfur trioxide
CID 160560845

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,6Z)-3-methyl-8-methylidene-2,5-dihydro-1-benzoxecine?
The IUPAC name of ethane;(3Z,6Z)-3-methyl-8-methylidene-2,5-dihydro-1-benzoxecine (CID 143232241) is ethane;(3Z,6Z)-3-methyl-8-methylidene-2,5-dihydro-1-benzoxecine.
What is the SMILES notation for ethane;(3Z,6Z)-3-methyl-8-methylidene-2,5-dihydro-1-benzoxecine?
The canonical SMILES for ethane;(3Z,6Z)-3-methyl-8-methylidene-2,5-dihydro-1-benzoxecine is C=C1/C=C\C/C=C(/C)COc2ccccc21.CC.
What is the InChIKey of ethane;(3Z,6Z)-3-methyl-8-methylidene-2,5-dihydro-1-benzoxecine?
The InChIKey is VHVGYJYESNWDHN-NWTNQGNXSA-N. The full InChI is InChI=1S/C15H16O.C2H6/c1-12-7-3-4-8-13(2)14-9-5-6-10-15(14)16-11-12;1-2/h4-10H,2-3,11H2,1H3;1-2H3/b8-4-,12-7-;.
What are the key properties of ethane;(3Z,6Z)-3-methyl-8-methylidene-2,5-dihydro-1-benzoxecine?
ethane;(3Z,6Z)-3-methyl-8-methylidene-2,5-dihydro-1-benzoxecine has a molecular weight of 242.36 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,6Z)-3-methyl-8-methylidene-2,5-dihydro-1-benzoxecine is sourced from PubChem (CID 143232241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).