3-(4-oxo-1-prop-2-enylcyclohexa-2,5-dien-1-yl)propyl 2,2-dimethylpropanoate

C17H24O3 — CID 11065696

IUPAC3-(4-oxo-1-prop-2-enylcyclohexa-2,5-dien-1-yl)propyl 2,2-dimethylpropanoate
SMILESC=CCC1(CCCOC(=O)C(C)(C)C)C=CC(=O)C=C1
InChIInChI=1S/C17H24O3/c1-5-9-17(11-7-14(18)8-12-17)10-6-13-20-15(19)16(2,3)4/h5,7-8,11-12H,1,6,9-10,13H2,2-4H3
InChIKeyJKFYMBFKAJLBFH-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.61
Rot. Bonds6

About 3-(4-oxo-1-prop-2-enylcyclohexa-2,5-dien-1-yl)propyl 2,2-dimethylpropanoate

3-(4-oxo-1-prop-2-enylcyclohexa-2,5-dien-1-yl)propyl 2,2-dimethylpropanoate (PubChem CID 11065696) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-(4-oxo-1-prop-2-enylcyclohexa-2,5-dien-1-yl)propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-(4-oxo-1-prop-2-enylcyclohexa-2,5-dien-1-yl)propyl 2,2-dimethylpropanoate
PubChem CID11065696
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name3-(4-oxo-1-prop-2-enylcyclohexa-2,5-dien-1-yl)propyl 2,2-dimethylpropanoate
SMILESC=CCC1(CCCOC(=O)C(C)(C)C)C=CC(=O)C=C1
InChIInChI=1S/C17H24O3/c1-5-9-17(11-7-14(18)8-12-17)10-6-13-20-15(19)16(2,3)4/h5,7-8,11-12H,1,6,9-10,13H2,2-4H3
InChIKeyJKFYMBFKAJLBFH-UHFFFAOYSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-oxo-1-prop-2-enylcyclohexa-2,5-dien-1-yl)propyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

2-prop-2-enoxyethyl 2,2-dimethylpropanoate
CID 89277080
[(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate
CID 102031131
undec-10-enyl 2-bromo-2-methylpropanoate
CID 23113089
heptadecyl 2,2-dimethylpropanoate
CID 568514
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
zinc bis(pentyl 2,2-dimethylpropanoate)
CID 10971564
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
pent-4-enyl 2-iodo-2-methylpropanoate
CID 11129735
5-(1-hydroxyprop-2-enylamino)pentyl 2,2-dimethylpropanoate
CID 134504834
4-(2,2-dimethylpropanoyloxy)butyl-tris(4-methylphenyl)phosphanium chloride
CID 174154896
[(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate
CID 25157608
hex-5-enyl 2-bromo-2-methylbutanoate
CID 141237616

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-1-prop-2-enylcyclohexa-2,5-dien-1-yl)propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-(4-oxo-1-prop-2-enylcyclohexa-2,5-dien-1-yl)propyl 2,2-dimethylpropanoate (CID 11065696) is 3-(4-oxo-1-prop-2-enylcyclohexa-2,5-dien-1-yl)propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-(4-oxo-1-prop-2-enylcyclohexa-2,5-dien-1-yl)propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-(4-oxo-1-prop-2-enylcyclohexa-2,5-dien-1-yl)propyl 2,2-dimethylpropanoate is C=CCC1(CCCOC(=O)C(C)(C)C)C=CC(=O)C=C1.
What is the InChIKey of 3-(4-oxo-1-prop-2-enylcyclohexa-2,5-dien-1-yl)propyl 2,2-dimethylpropanoate?
The InChIKey is JKFYMBFKAJLBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-5-9-17(11-7-14(18)8-12-17)10-6-13-20-15(19)16(2,3)4/h5,7-8,11-12H,1,6,9-10,13H2,2-4H3.
What are the key properties of 3-(4-oxo-1-prop-2-enylcyclohexa-2,5-dien-1-yl)propyl 2,2-dimethylpropanoate?
3-(4-oxo-1-prop-2-enylcyclohexa-2,5-dien-1-yl)propyl 2,2-dimethylpropanoate has a molecular weight of 276.38 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-1-prop-2-enylcyclohexa-2,5-dien-1-yl)propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11065696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).