[2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-methylpropyl] propanoate

C17H30O3 — CID 11231382

IUPAC[2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-methylpropyl] propanoate
SMILESCCC(=O)OCC(C)(C)OC(C)C1=CCCC(C)(C)C1
InChIInChI=1S/C17H30O3/c1-7-15(18)19-12-17(5,6)20-13(2)14-9-8-10-16(3,4)11-14/h9,13H,7-8,10-12H2,1-6H3
InChIKeyMRVQJMKEMDQMGK-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.26
Rot. Bonds6

About [2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-methylpropyl] propanoate

[2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-methylpropyl] propanoate (PubChem CID 11231382) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is [2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-methylpropyl] propanoate.

Molecular Properties

Compound Name[2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-methylpropyl] propanoate
PubChem CID11231382
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name[2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-methylpropyl] propanoate
SMILESCCC(=O)OCC(C)(C)OC(C)C1=CCCC(C)(C)C1
InChIInChI=1S/C17H30O3/c1-7-15(18)19-12-17(5,6)20-13(2)14-9-8-10-16(3,4)11-14/h9,13H,7-8,10-12H2,1-6H3
InChIKeyMRVQJMKEMDQMGK-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
CID 16742794
[(4S,4aS,5E,7R,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
CID 16742795
Npc94448
CID 545235
[(4S,4aS,5Z,7R,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
CID 23412632
[(1R,4E,6R,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] acetate
CID 162951431
[(1S,4Z,6S,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] acetate
CID 162951432
[(1R,4Z,6S,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] acetate
CID 162951433
[(4S,4aS,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
CID 163091280
[(4S,4aS,7R,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
CID 163091281
beta-Isocyclolavandulyl propionate
CID 91750010
[(6S)-4,4,6-trimethylcyclohexen-1-yl]methyl 2-methylpropanoate
CID 163105741
L-carvenyl acetate
CID 91748679

Frequently Asked Questions

What is the IUPAC name of [2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-methylpropyl] propanoate?
The IUPAC name of [2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-methylpropyl] propanoate (CID 11231382) is [2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-methylpropyl] propanoate.
What is the SMILES notation for [2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-methylpropyl] propanoate?
The canonical SMILES for [2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-methylpropyl] propanoate is CCC(=O)OCC(C)(C)OC(C)C1=CCCC(C)(C)C1.
What is the InChIKey of [2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-methylpropyl] propanoate?
The InChIKey is MRVQJMKEMDQMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-7-15(18)19-12-17(5,6)20-13(2)14-9-8-10-16(3,4)11-14/h9,13H,7-8,10-12H2,1-6H3.
What are the key properties of [2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-methylpropyl] propanoate?
[2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-methylpropyl] propanoate has a molecular weight of 282.42 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-methylpropyl] propanoate is sourced from PubChem (CID 11231382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).