1,5,5-trimethyl-6-(3-pentoxybut-2-enylidene)cyclohexene

C18H30O — CID 88829822

IUPAC1,5,5-trimethyl-6-(3-pentoxybut-2-enylidene)cyclohexene
SMILESCCCCCOC(C)=CC=C1C(C)=CCCC1(C)C
InChIInChI=1S/C18H30O/c1-6-7-8-14-19-16(3)11-12-17-15(2)10-9-13-18(17,4)5/h10-12H,6-9,13-14H2,1-5H3
InChIKeyQJJLTADLUFFEBN-UHFFFAOYSA-N
MW262.44 g/mol
LogP5.79
Rot. Bonds6

About 1,5,5-trimethyl-6-(3-pentoxybut-2-enylidene)cyclohexene

1,5,5-trimethyl-6-(3-pentoxybut-2-enylidene)cyclohexene (PubChem CID 88829822) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is 1,5,5-trimethyl-6-(3-pentoxybut-2-enylidene)cyclohexene.

Molecular Properties

Compound Name1,5,5-trimethyl-6-(3-pentoxybut-2-enylidene)cyclohexene
PubChem CID88829822
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name1,5,5-trimethyl-6-(3-pentoxybut-2-enylidene)cyclohexene
SMILESCCCCCOC(C)=CC=C1C(C)=CCCC1(C)C
InChIInChI=1S/C18H30O/c1-6-7-8-14-19-16(3)11-12-17-15(2)10-9-13-18(17,4)5/h10-12H,6-9,13-14H2,1-5H3
InChIKeyQJJLTADLUFFEBN-UHFFFAOYSA-N
XLogP5.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5,6-Ditert-butyl-1-(2-fluorobutoxy)cyclohexa-1,3-diene
CID 68177801
lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pentan-1-olate
CID 134889537
3,3-Dimethyl anethole
CID 175639848
2-[(2E,7E)-6-tert-butyl-8-ethoxy-3,7-dimethylocta-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 102573373
1-Butoxy-4-(2-methylbutan-2-yl)cyclohexa-1,3-diene
CID 17843079
1-Tert-butyl-4-methoxycyclohexa-1,3-diene
CID 19880600
1-Tert-butyl-4-ethoxycyclohexa-1,3-diene
CID 19880606
2-[(1E,3E,5E,7E)-8-methoxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 20648210
1-Ethoxy-3,5,5-trimethylcyclohexa-1,3-diene
CID 21565213
6-(3-Ethoxybut-2-enyl)-1,5,5-trimethylcyclohexene
CID 57302463
2-[3-(2,2-Dimethylpropoxy)pent-3-enyl]-1,3,3-trimethylcyclohexene
CID 57324742
(5S)-4-heptan-4-yloxy-5-methyl-1-propan-2-ylcyclohexa-1,3-diene
CID 68082896

Frequently Asked Questions

What is the IUPAC name of 1,5,5-trimethyl-6-(3-pentoxybut-2-enylidene)cyclohexene?
The IUPAC name of 1,5,5-trimethyl-6-(3-pentoxybut-2-enylidene)cyclohexene (CID 88829822) is 1,5,5-trimethyl-6-(3-pentoxybut-2-enylidene)cyclohexene.
What is the SMILES notation for 1,5,5-trimethyl-6-(3-pentoxybut-2-enylidene)cyclohexene?
The canonical SMILES for 1,5,5-trimethyl-6-(3-pentoxybut-2-enylidene)cyclohexene is CCCCCOC(C)=CC=C1C(C)=CCCC1(C)C.
What is the InChIKey of 1,5,5-trimethyl-6-(3-pentoxybut-2-enylidene)cyclohexene?
The InChIKey is QJJLTADLUFFEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O/c1-6-7-8-14-19-16(3)11-12-17-15(2)10-9-13-18(17,4)5/h10-12H,6-9,13-14H2,1-5H3.
What are the key properties of 1,5,5-trimethyl-6-(3-pentoxybut-2-enylidene)cyclohexene?
1,5,5-trimethyl-6-(3-pentoxybut-2-enylidene)cyclohexene has a molecular weight of 262.44 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,5-trimethyl-6-(3-pentoxybut-2-enylidene)cyclohexene is sourced from PubChem (CID 88829822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).