ethane;2-ethenyl-6-methyl-3-[(Z)-[(6S)-6-methylcyclohexa-2,4-dien-1-ylidene]methyl]-6,7-dihydro-5H-1,4-dioxepine

C22H38O2 — CID 143832958

IUPACethane;2-ethenyl-6-methyl-3-[(Z)-[(6S)-6-methylcyclohexa-2,4-dien-1-ylidene]methyl]-6,7-dihydro-5H-1,4-dioxepine
SMILESC=CC1=C(/C=C2/C=CC=C[C@@H]2C)OCC(C)CO1.CC.CC.CC
InChIInChI=1S/C16H20O2.3C2H6/c1-4-15-16(18-11-12(2)10-17-15)9-14-8-6-5-7-13(14)3;3*1-2/h4-9,12-13H,1,10-11H2,2-3H3;3*1-2H3/b14-9-;;;/t12?,13-;;;/m0.../s1
InChIKeyIAIXRGZGGNIZFN-XFLRBFBQSA-N
MW334.54 g/mol
LogP6.83
Rot. Bonds2

About ethane;2-ethenyl-6-methyl-3-[(Z)-[(6S)-6-methylcyclohexa-2,4-dien-1-ylidene]methyl]-6,7-dihydro-5H-1,4-dioxepine

ethane;2-ethenyl-6-methyl-3-[(Z)-[(6S)-6-methylcyclohexa-2,4-dien-1-ylidene]methyl]-6,7-dihydro-5H-1,4-dioxepine (PubChem CID 143832958) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is ethane;2-ethenyl-6-methyl-3-[(Z)-[(6S)-6-methylcyclohexa-2,4-dien-1-ylidene]methyl]-6,7-dihydro-5H-1,4-dioxepine.

Molecular Properties

Compound Nameethane;2-ethenyl-6-methyl-3-[(Z)-[(6S)-6-methylcyclohexa-2,4-dien-1-ylidene]methyl]-6,7-dihydro-5H-1,4-dioxepine
PubChem CID143832958
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Nameethane;2-ethenyl-6-methyl-3-[(Z)-[(6S)-6-methylcyclohexa-2,4-dien-1-ylidene]methyl]-6,7-dihydro-5H-1,4-dioxepine
SMILESC=CC1=C(/C=C2/C=CC=C[C@@H]2C)OCC(C)CO1.CC.CC.CC
InChIInChI=1S/C16H20O2.3C2H6/c1-4-15-16(18-11-12(2)10-17-15)9-14-8-6-5-7-13(14)3;3*1-2/h4-9,12-13H,1,10-11H2,2-3H3;3*1-2H3/b14-9-;;;/t12?,13-;;;/m0.../s1
InChIKeyIAIXRGZGGNIZFN-XFLRBFBQSA-N
XLogP6.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethane;2-ethenyl-6-methyl-3-[(Z)-[(6S)-6-methylcyclohexa-2,4-dien-1-ylidene]methyl]-6,7-dihydro-5H-1,4-dioxepine with MolForge

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Related Compounds

6-methoxy-4aH-benzo[7]annulene
CID 90917792
2-[(3E,5Z)-3,7-diethoxy-5-methylhepta-3,5-dien-2-yl]-5-fluorocyclohepta-1,3,5-triene
CID 144334915
5-Methyl-2-propan-2-yloxycyclohexa-1,3-diene
CID 13892604
2-[(2S)-2-methylbutoxy]cyclohexa-1,3-diene
CID 18636075
6-[(E)-4-methylpent-1-enyl]-3,4-dihydro-2H-pyran
CID 20732852
2-Methylidene-5-propan-2-ylpyran
CID 57549873
(5S)-2-ethoxy-5-methylcyclohexa-1,3-diene
CID 59014452
5-(2-methylpropyl)-6-propan-2-yl-2H-pyran
CID 59139415
6-(2-methylpropyl)-5-propan-2-yl-2H-pyran
CID 59139469
2-Methoxy-5-(3-methoxyprop-1-enyl)cyclohexa-1,3-diene
CID 68121714
(6R)-2-ethoxy-6-methylcyclohexa-1,3-diene
CID 70215194
2-methoxy-3-[(E)-5-methoxypent-1-enyl]-5-methylcyclohexa-1,3-diene
CID 70248546

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethenyl-6-methyl-3-[(Z)-[(6S)-6-methylcyclohexa-2,4-dien-1-ylidene]methyl]-6,7-dihydro-5H-1,4-dioxepine?
The IUPAC name of ethane;2-ethenyl-6-methyl-3-[(Z)-[(6S)-6-methylcyclohexa-2,4-dien-1-ylidene]methyl]-6,7-dihydro-5H-1,4-dioxepine (CID 143832958) is ethane;2-ethenyl-6-methyl-3-[(Z)-[(6S)-6-methylcyclohexa-2,4-dien-1-ylidene]methyl]-6,7-dihydro-5H-1,4-dioxepine.
What is the SMILES notation for ethane;2-ethenyl-6-methyl-3-[(Z)-[(6S)-6-methylcyclohexa-2,4-dien-1-ylidene]methyl]-6,7-dihydro-5H-1,4-dioxepine?
The canonical SMILES for ethane;2-ethenyl-6-methyl-3-[(Z)-[(6S)-6-methylcyclohexa-2,4-dien-1-ylidene]methyl]-6,7-dihydro-5H-1,4-dioxepine is C=CC1=C(/C=C2/C=CC=C[C@@H]2C)OCC(C)CO1.CC.CC.CC.
What is the InChIKey of ethane;2-ethenyl-6-methyl-3-[(Z)-[(6S)-6-methylcyclohexa-2,4-dien-1-ylidene]methyl]-6,7-dihydro-5H-1,4-dioxepine?
The InChIKey is IAIXRGZGGNIZFN-XFLRBFBQSA-N. The full InChI is InChI=1S/C16H20O2.3C2H6/c1-4-15-16(18-11-12(2)10-17-15)9-14-8-6-5-7-13(14)3;3*1-2/h4-9,12-13H,1,10-11H2,2-3H3;3*1-2H3/b14-9-;;;/t12?,13-;;;/m0.../s1.
What are the key properties of ethane;2-ethenyl-6-methyl-3-[(Z)-[(6S)-6-methylcyclohexa-2,4-dien-1-ylidene]methyl]-6,7-dihydro-5H-1,4-dioxepine?
ethane;2-ethenyl-6-methyl-3-[(Z)-[(6S)-6-methylcyclohexa-2,4-dien-1-ylidene]methyl]-6,7-dihydro-5H-1,4-dioxepine has a molecular weight of 334.54 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethenyl-6-methyl-3-[(Z)-[(6S)-6-methylcyclohexa-2,4-dien-1-ylidene]methyl]-6,7-dihydro-5H-1,4-dioxepine is sourced from PubChem (CID 143832958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).