3-ethyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate

C18H31O2- — CID 59271310

IUPAC3-ethyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate
SMILESCCCCCCCCOC1=C(C)C(C)C([O-])C=C1CC
InChIInChI=1S/C18H31O2/c1-5-7-8-9-10-11-12-20-18-15(4)14(3)17(19)13-16(18)6-2/h13-14,17H,5-12H2,1-4H3/q-1
InChIKeyOHZUBMPHXRTFEK-UHFFFAOYSA-N
MW279.44 g/mol
LogP4.35
Rot. Bonds9

About 3-ethyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate

3-ethyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate (PubChem CID 59271310) has the molecular formula C18H31O2- and a molecular weight of 279.44 g/mol. Its IUPAC name is 3-ethyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate.

Molecular Properties

Compound Name3-ethyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate
PubChem CID59271310
Molecular FormulaC18H31O2-
Molecular Weight279.44 g/mol
Exact Mass279.23
IUPAC Name3-ethyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate
SMILESCCCCCCCCOC1=C(C)C(C)C([O-])C=C1CC
InChIInChI=1S/C18H31O2/c1-5-7-8-9-10-11-12-20-18-15(4)14(3)17(19)13-16(18)6-2/h13-14,17H,5-12H2,1-4H3/q-1
InChIKeyOHZUBMPHXRTFEK-UHFFFAOYSA-N
XLogP4.35
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-butyl-4-[(3E)-3-ethylidenehept-1-en-2-yl]-2-methyl-2,5-dihydrofuran
CID 11832235
3-methyl-2-octyl-2H-pyran
CID 85787136
4-Fluoro-3,5-dimethoxy-1-[(5-methylcyclohexen-1-yl)oxymethyl]cyclohexene
CID 69627046
(3S,5S)-5-ethenyl-2-[(4R)-4-fluorocyclohexen-1-yl]-1-methyl-3-propan-2-yloxycyclohexene
CID 118018328
(6S)-1-[(E,4S,7S)-8-fluoro-7-methylundec-8-en-4-yl]-6-methoxy-3-methylcyclohexa-1,3-diene
CID 131969443
1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[1-(2-methylpropoxy)ethyl]cyclohexa-1,3-diene
CID 143772400
(6E)-3-(4,7-dimethyldecan-3-yloxy)-6-(2-ethoxyprop-2-enylidene)-1,2-difluoro-4-methyl-5-methylidenecyclohexa-1,3-diene
CID 143810784
6-Ethoxy-1,6-difluoro-2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methoxy]cyclohexa-1,3-diene
CID 175408899
1,5-Difluoro-2-[(4-hex-4-en-2-ylcyclohex-3-en-1-yl)methoxy]-5-methoxycyclohexa-1,3-diene
CID 175408902
1',2'-Dimethylheptyl-pyran
CID 129858207
1,3,5-Trimethoxy-5-methyl-2-[(1r,6r)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]benzene
CID 129858259
1-[(Z)-1,2-dimethoxyethenyl]cyclohexene
CID 134985663

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate?
The IUPAC name of 3-ethyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate (CID 59271310) is 3-ethyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate.
What is the SMILES notation for 3-ethyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate?
The canonical SMILES for 3-ethyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate is CCCCCCCCOC1=C(C)C(C)C([O-])C=C1CC.
What is the InChIKey of 3-ethyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate?
The InChIKey is OHZUBMPHXRTFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31O2/c1-5-7-8-9-10-11-12-20-18-15(4)14(3)17(19)13-16(18)6-2/h13-14,17H,5-12H2,1-4H3/q-1.
What are the key properties of 3-ethyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate?
3-ethyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate has a molecular weight of 279.44 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate is sourced from PubChem (CID 59271310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).