ethane;1-[(E)-7-ethoxyhept-2-enoxy]-4-methylcyclohexa-1,3-diene

C18H32O2 — CID 143806776

IUPACethane;1-[(E)-7-ethoxyhept-2-enoxy]-4-methylcyclohexa-1,3-diene
SMILESCC.CCOCCCC/C=C/COC1=CC=C(C)CC1
InChIInChI=1S/C16H26O2.C2H6/c1-3-17-13-7-5-4-6-8-14-18-16-11-9-15(2)10-12-16;1-2/h6,8-9,11H,3-5,7,10,12-14H2,1-2H3;1-2H3/b8-6+;
InChIKeyYBOFINVPVLRJEX-WVLIHFOGSA-N
MW280.45 g/mol
LogP5.42
Rot. Bonds9

About ethane;1-[(E)-7-ethoxyhept-2-enoxy]-4-methylcyclohexa-1,3-diene

ethane;1-[(E)-7-ethoxyhept-2-enoxy]-4-methylcyclohexa-1,3-diene (PubChem CID 143806776) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is ethane;1-[(E)-7-ethoxyhept-2-enoxy]-4-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Nameethane;1-[(E)-7-ethoxyhept-2-enoxy]-4-methylcyclohexa-1,3-diene
PubChem CID143806776
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Nameethane;1-[(E)-7-ethoxyhept-2-enoxy]-4-methylcyclohexa-1,3-diene
SMILESCC.CCOCCCC/C=C/COC1=CC=C(C)CC1
InChIInChI=1S/C16H26O2.C2H6/c1-3-17-13-7-5-4-6-8-14-18-16-11-9-15(2)10-12-16;1-2/h6,8-9,11H,3-5,7,10,12-14H2,1-2H3;1-2H3/b8-6+;
InChIKeyYBOFINVPVLRJEX-WVLIHFOGSA-N
XLogP5.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene
CID 11229119
1-[(3Z,7E)-1,1-difluoro-7,9-dimethoxy-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 89145197
(2Z,3E)-3-ethylidene-2-[(E)-1-fluorobut-2-enylidene]oxane
CID 134289672
(6E,7Z,11Z)-7-ethyl-6-ethylidene-8-fluoro-3-methyl-5-prop-2-enoxytrideca-1,4,7,11-tetraene
CID 173949939
(2E,5E,8Z)-1,1,1-trifluoro-2-methyl-6-[[(2Z,5Z)-5-prop-1-en-2-ylnona-2,5-dien-3-yl]oxymethyl]deca-2,5,8-triene
CID 173949941
(3E,7E,11E)-4,8,12-trimethyl-2-methylidene-1-oxacyclotrideca-3,7,11-triene
CID 134897895
carbon monoxide;[1-(6-methyl-3,4-dihydro-2H-pyran-5-yl)-2-[(2E)-penta-2,4-dienoxy]ethylidene]molybdenum
CID 135047606
tert-butyl-[(E)-6-(3,4-dihydro-2H-pyran-6-yl)hex-5-enoxy]-dimethylsilane
CID 139254024
12,15-Dimethoxyundecacyclo[36.2.2.22,5.26,9.218,21.222,25.226,29.230,33.234,37.08,13.014,19]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosaene
CID 162416798
5-[(E)-2-fluoroethenyl]-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-pyran
CID 143349870
(2E,4E,6E,8Z)-4-ethoxy-5-[(E)-1-ethoxybut-2-en-2-yl]-10-fluoro-6-prop-2-enylidenedeca-2,4,8-triene
CID 144334413
3-(1'-Methylbutylidene)-4,5-dihydrophthalide
CID 6428797

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(E)-7-ethoxyhept-2-enoxy]-4-methylcyclohexa-1,3-diene?
The IUPAC name of ethane;1-[(E)-7-ethoxyhept-2-enoxy]-4-methylcyclohexa-1,3-diene (CID 143806776) is ethane;1-[(E)-7-ethoxyhept-2-enoxy]-4-methylcyclohexa-1,3-diene.
What is the SMILES notation for ethane;1-[(E)-7-ethoxyhept-2-enoxy]-4-methylcyclohexa-1,3-diene?
The canonical SMILES for ethane;1-[(E)-7-ethoxyhept-2-enoxy]-4-methylcyclohexa-1,3-diene is CC.CCOCCCC/C=C/COC1=CC=C(C)CC1.
What is the InChIKey of ethane;1-[(E)-7-ethoxyhept-2-enoxy]-4-methylcyclohexa-1,3-diene?
The InChIKey is YBOFINVPVLRJEX-WVLIHFOGSA-N. The full InChI is InChI=1S/C16H26O2.C2H6/c1-3-17-13-7-5-4-6-8-14-18-16-11-9-15(2)10-12-16;1-2/h6,8-9,11H,3-5,7,10,12-14H2,1-2H3;1-2H3/b8-6+;.
What are the key properties of ethane;1-[(E)-7-ethoxyhept-2-enoxy]-4-methylcyclohexa-1,3-diene?
ethane;1-[(E)-7-ethoxyhept-2-enoxy]-4-methylcyclohexa-1,3-diene has a molecular weight of 280.45 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(E)-7-ethoxyhept-2-enoxy]-4-methylcyclohexa-1,3-diene is sourced from PubChem (CID 143806776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).