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

C18H29O2- — CID 59271307

IUPAC3-ethenyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate
SMILESC=CC1=CC([O-])C(C)C(C)=C1OCCCCCCCC
InChIInChI=1S/C18H29O2/c1-5-7-8-9-10-11-12-20-18-15(4)14(3)17(19)13-16(18)6-2/h6,13-14,17H,2,5,7-12H2,1,3-4H3/q-1
InChIKeyICLLQWJEGRBEJF-UHFFFAOYSA-N
MW277.43 g/mol
LogP4.13
Rot. Bonds9

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

3-ethenyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate (PubChem CID 59271307) has the molecular formula C18H29O2- and a molecular weight of 277.43 g/mol. Its IUPAC name is 3-ethenyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate.

Molecular Properties

Compound Name3-ethenyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate
PubChem CID59271307
Molecular FormulaC18H29O2-
Molecular Weight277.43 g/mol
Exact Mass277.22
IUPAC Name3-ethenyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate
SMILESC=CC1=CC([O-])C(C)C(C)=C1OCCCCCCCC
InChIInChI=1S/C18H29O2/c1-5-7-8-9-10-11-12-20-18-15(4)14(3)17(19)13-16(18)6-2/h6,13-14,17H,2,5,7-12H2,1,3-4H3/q-1
InChIKeyICLLQWJEGRBEJF-UHFFFAOYSA-N
XLogP4.13
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.13
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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Related Compounds

1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene
CID 11229119
2-heptyl-3,4-dimethyl-2H-pyran
CID 67283434
3-methyl-2-octyl-2H-pyran
CID 85787136
(3S,5S)-5-ethenyl-2-[(4R)-4-fluorocyclohexen-1-yl]-1-methyl-3-propan-2-yloxycyclohexene
CID 118018328
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
(3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-17-propoxyoctadeca-1,3,7,11-tetraene
CID 143772832
(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-Cyclohexa-1,3-dien-1-yl-2,5-diethoxy-3,4,5,6-tetrafluorocyclohexa-1,3-diene
CID 177718800
2-dec-9-enyl-4,5-dimethyl-3,6-dihydro-2H-pyran
CID 101562362
1',2'-Dimethylheptyl-pyran
CID 129858207

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate?
The IUPAC name of 3-ethenyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate (CID 59271307) is 3-ethenyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate.
What is the SMILES notation for 3-ethenyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate?
The canonical SMILES for 3-ethenyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate is C=CC1=CC([O-])C(C)C(C)=C1OCCCCCCCC.
What is the InChIKey of 3-ethenyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate?
The InChIKey is ICLLQWJEGRBEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29O2/c1-5-7-8-9-10-11-12-20-18-15(4)14(3)17(19)13-16(18)6-2/h6,13-14,17H,2,5,7-12H2,1,3-4H3/q-1.
What are the key properties of 3-ethenyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate?
3-ethenyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate has a molecular weight of 277.43 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-olate is sourced from PubChem (CID 59271307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).