4-butoxy-5,6-dimethyl-3-(3-methylpent-4-enyl)cyclohex-2-en-1-olate

C18H31O2- — CID 59271432

IUPAC4-butoxy-5,6-dimethyl-3-(3-methylpent-4-enyl)cyclohex-2-en-1-olate
SMILESC=CC(C)CCC1=CC([O-])C(C)C(C)C1OCCCC
InChIInChI=1S/C18H31O2/c1-6-8-11-20-18-15(5)14(4)17(19)12-16(18)10-9-13(3)7-2/h7,12-15,17-18H,2,6,8-11H2,1,3-5H3/q-1
InChIKeyTYQPPUDSUQCMKL-UHFFFAOYSA-N
MW279.44 g/mol
LogP3.72
Rot. Bonds8

About 4-butoxy-5,6-dimethyl-3-(3-methylpent-4-enyl)cyclohex-2-en-1-olate

4-butoxy-5,6-dimethyl-3-(3-methylpent-4-enyl)cyclohex-2-en-1-olate (PubChem CID 59271432) has the molecular formula C18H31O2- and a molecular weight of 279.44 g/mol. Its IUPAC name is 4-butoxy-5,6-dimethyl-3-(3-methylpent-4-enyl)cyclohex-2-en-1-olate.

Molecular Properties

Compound Name4-butoxy-5,6-dimethyl-3-(3-methylpent-4-enyl)cyclohex-2-en-1-olate
PubChem CID59271432
Molecular FormulaC18H31O2-
Molecular Weight279.44 g/mol
Exact Mass279.23
IUPAC Name4-butoxy-5,6-dimethyl-3-(3-methylpent-4-enyl)cyclohex-2-en-1-olate
SMILESC=CC(C)CCC1=CC([O-])C(C)C(C)C1OCCCC
InChIInChI=1S/C18H31O2/c1-6-8-11-20-18-15(5)14(4)17(19)12-16(18)10-9-13(3)7-2/h7,12-15,17-18H,2,6,8-11H2,1,3-5H3/q-1
InChIKeyTYQPPUDSUQCMKL-UHFFFAOYSA-N
XLogP3.72
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.44
LogP ≤ 53.72
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

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CID 586292
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CID 20268659
Bisabolene oxide
CID 56842615
Anethofuran
CID 126537
Methyl piperitol
CID 12284330
[(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl] acetate
CID 25242675
(2S,4S,4aS,8aR)-4,7-dimethyl-2-(2-methylprop-1-enyl)-3,4,4a,5,6,8a-hexahydro-2H-chromene
CID 100982633
cis-3-Ethoxy-p-menth-1-ene
CID 85842332
1-Ethoxy-p-menth-2-ene
CID 92004572
(3R,4S)-4-[2-(3-methylbutoxy)ethyl]-3-nonoxycyclopentene
CID 24744921
(1S,2Z,4S,7E,11S,12R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol
CID 155568363
(2R,5R,9S,10R)-2-ethenyl-2,6,9,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene
CID 10998571

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-5,6-dimethyl-3-(3-methylpent-4-enyl)cyclohex-2-en-1-olate?
The IUPAC name of 4-butoxy-5,6-dimethyl-3-(3-methylpent-4-enyl)cyclohex-2-en-1-olate (CID 59271432) is 4-butoxy-5,6-dimethyl-3-(3-methylpent-4-enyl)cyclohex-2-en-1-olate.
What is the SMILES notation for 4-butoxy-5,6-dimethyl-3-(3-methylpent-4-enyl)cyclohex-2-en-1-olate?
The canonical SMILES for 4-butoxy-5,6-dimethyl-3-(3-methylpent-4-enyl)cyclohex-2-en-1-olate is C=CC(C)CCC1=CC([O-])C(C)C(C)C1OCCCC.
What is the InChIKey of 4-butoxy-5,6-dimethyl-3-(3-methylpent-4-enyl)cyclohex-2-en-1-olate?
The InChIKey is TYQPPUDSUQCMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31O2/c1-6-8-11-20-18-15(5)14(4)17(19)12-16(18)10-9-13(3)7-2/h7,12-15,17-18H,2,6,8-11H2,1,3-5H3/q-1.
What are the key properties of 4-butoxy-5,6-dimethyl-3-(3-methylpent-4-enyl)cyclohex-2-en-1-olate?
4-butoxy-5,6-dimethyl-3-(3-methylpent-4-enyl)cyclohex-2-en-1-olate has a molecular weight of 279.44 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-5,6-dimethyl-3-(3-methylpent-4-enyl)cyclohex-2-en-1-olate is sourced from PubChem (CID 59271432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).