3-[4-(2-ethyl-2-prop-2-enoyloxybutanoyl)cyclohexa-2,4-dien-1-yl]oxypropyl prop-2-enoate

C21H28O6 — CID 163952656

IUPAC3-[4-(2-ethyl-2-prop-2-enoyloxybutanoyl)cyclohexa-2,4-dien-1-yl]oxypropyl prop-2-enoate
SMILESC=CC(=O)OCCCOC1C=CC(C(=O)C(CC)(CC)OC(=O)C=C)=CC1
InChIInChI=1S/C21H28O6/c1-5-18(22)26-15-9-14-25-17-12-10-16(11-13-17)20(24)21(7-3,8-4)27-19(23)6-2/h5-6,10-12,17H,1-2,7-9,13-15H2,3-4H3
InChIKeySAQUNIOEUFUKJI-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.23
Rot. Bonds12

About 3-[4-(2-ethyl-2-prop-2-enoyloxybutanoyl)cyclohexa-2,4-dien-1-yl]oxypropyl prop-2-enoate

3-[4-(2-ethyl-2-prop-2-enoyloxybutanoyl)cyclohexa-2,4-dien-1-yl]oxypropyl prop-2-enoate (PubChem CID 163952656) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-[4-(2-ethyl-2-prop-2-enoyloxybutanoyl)cyclohexa-2,4-dien-1-yl]oxypropyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-(2-ethyl-2-prop-2-enoyloxybutanoyl)cyclohexa-2,4-dien-1-yl]oxypropyl prop-2-enoate
PubChem CID163952656
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name3-[4-(2-ethyl-2-prop-2-enoyloxybutanoyl)cyclohexa-2,4-dien-1-yl]oxypropyl prop-2-enoate
SMILESC=CC(=O)OCCCOC1C=CC(C(=O)C(CC)(CC)OC(=O)C=C)=CC1
InChIInChI=1S/C21H28O6/c1-5-18(22)26-15-9-14-25-17-12-10-16(11-13-17)20(24)21(7-3,8-4)27-19(23)6-2/h5-6,10-12,17H,1-2,7-9,13-15H2,3-4H3
InChIKeySAQUNIOEUFUKJI-UHFFFAOYSA-N
XLogP3.23
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-(2-ethyl-2-prop-2-enoyloxybutanoyl)cyclohexa-2,4-dien-1-yl]oxypropyl prop-2-enoate with MolForge

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Related Compounds

Chrysodine
CID 6450305
(2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde
CID 71535164
(2R,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde
CID 145963663
(1,2,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169751
1,5-Dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351074
5-tert-Butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351075
3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate
CID 90725405
ethyl (2Z)-2-(4,5,6,6-tetraethyl-2-oxopyran-3-ylidene)acetate
CID 101543547
2-Methyl-6-allyl-2-acetoxy-cyclohexadienon
CID 129630020
2,6-Diallyl-2-acetoxy-cyclohexadienon
CID 129630025
2,6-Dimethyl-4-n-propyl-2-acetoxy-cyclohexadienon
CID 129647068
[(7S)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
CID 169491863

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethyl-2-prop-2-enoyloxybutanoyl)cyclohexa-2,4-dien-1-yl]oxypropyl prop-2-enoate?
The IUPAC name of 3-[4-(2-ethyl-2-prop-2-enoyloxybutanoyl)cyclohexa-2,4-dien-1-yl]oxypropyl prop-2-enoate (CID 163952656) is 3-[4-(2-ethyl-2-prop-2-enoyloxybutanoyl)cyclohexa-2,4-dien-1-yl]oxypropyl prop-2-enoate.
What is the SMILES notation for 3-[4-(2-ethyl-2-prop-2-enoyloxybutanoyl)cyclohexa-2,4-dien-1-yl]oxypropyl prop-2-enoate?
The canonical SMILES for 3-[4-(2-ethyl-2-prop-2-enoyloxybutanoyl)cyclohexa-2,4-dien-1-yl]oxypropyl prop-2-enoate is C=CC(=O)OCCCOC1C=CC(C(=O)C(CC)(CC)OC(=O)C=C)=CC1.
What is the InChIKey of 3-[4-(2-ethyl-2-prop-2-enoyloxybutanoyl)cyclohexa-2,4-dien-1-yl]oxypropyl prop-2-enoate?
The InChIKey is SAQUNIOEUFUKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c1-5-18(22)26-15-9-14-25-17-12-10-16(11-13-17)20(24)21(7-3,8-4)27-19(23)6-2/h5-6,10-12,17H,1-2,7-9,13-15H2,3-4H3.
What are the key properties of 3-[4-(2-ethyl-2-prop-2-enoyloxybutanoyl)cyclohexa-2,4-dien-1-yl]oxypropyl prop-2-enoate?
3-[4-(2-ethyl-2-prop-2-enoyloxybutanoyl)cyclohexa-2,4-dien-1-yl]oxypropyl prop-2-enoate has a molecular weight of 376.45 g/mol, XLogP of 3.23, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethyl-2-prop-2-enoyloxybutanoyl)cyclohexa-2,4-dien-1-yl]oxypropyl prop-2-enoate is sourced from PubChem (CID 163952656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).