[4-(cyclohexa-1,5-diene-1-carbonyl)phenyl] 2-methylprop-2-enoate

C17H16O3 — CID 69301341

IUPAC[4-(cyclohexa-1,5-diene-1-carbonyl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C(=O)C2=CCCC=C2)cc1
InChIInChI=1S/C17H16O3/c1-12(2)17(19)20-15-10-8-14(9-11-15)16(18)13-6-4-3-5-7-13/h4,6-11H,1,3,5H2,2H3
InChIKeyVAFKTZNCTGNQQO-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.63
Rot. Bonds4

About [4-(cyclohexa-1,5-diene-1-carbonyl)phenyl] 2-methylprop-2-enoate

[4-(cyclohexa-1,5-diene-1-carbonyl)phenyl] 2-methylprop-2-enoate (PubChem CID 69301341) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is [4-(cyclohexa-1,5-diene-1-carbonyl)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(cyclohexa-1,5-diene-1-carbonyl)phenyl] 2-methylprop-2-enoate
PubChem CID69301341
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name[4-(cyclohexa-1,5-diene-1-carbonyl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C(=O)C2=CCCC=C2)cc1
InChIInChI=1S/C17H16O3/c1-12(2)17(19)20-15-10-8-14(9-11-15)16(18)13-6-4-3-5-7-13/h4,6-11H,1,3,5H2,2H3
InChIKeyVAFKTZNCTGNQQO-UHFFFAOYSA-N
XLogP3.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
[4-(4-methoxybenzoyl)phenyl] 2-methylprop-2-enoate
CID 67394366
(4-carbamoylphenyl) 2-methylprop-2-enoate
CID 53440858
[4-(2-hydroxybenzoyl)phenyl] cyclohexa-1,5-diene-1-carboxylate
CID 89324532
[4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate
CID 89002964
anthracen-2-yl(cyclohexa-1,5-dien-1-yl)methanone
CID 126606855
carbanide;cyclohexa-1,5-dien-1-yl(phenyl)methanone;yttrium
CID 176944216
[4-(2-methoxybenzoyl)phenyl] 2-methylprop-2-enoate
CID 139968498
[4-[[4-[bis[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl]-[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl] 2-methylprop-2-enoate
CID 169009058
[4-bis[4-(2-methylprop-2-enoyloxy)phenyl]stibanylphenyl] 2-methylprop-2-enoate
CID 172846034
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
[4-(hydroxymethyl)phenyl] 2-methylprop-2-enoate
CID 18459584

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexa-1,5-diene-1-carbonyl)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(cyclohexa-1,5-diene-1-carbonyl)phenyl] 2-methylprop-2-enoate (CID 69301341) is [4-(cyclohexa-1,5-diene-1-carbonyl)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(cyclohexa-1,5-diene-1-carbonyl)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(cyclohexa-1,5-diene-1-carbonyl)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C(=O)C2=CCCC=C2)cc1.
What is the InChIKey of [4-(cyclohexa-1,5-diene-1-carbonyl)phenyl] 2-methylprop-2-enoate?
The InChIKey is VAFKTZNCTGNQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-12(2)17(19)20-15-10-8-14(9-11-15)16(18)13-6-4-3-5-7-13/h4,6-11H,1,3,5H2,2H3.
What are the key properties of [4-(cyclohexa-1,5-diene-1-carbonyl)phenyl] 2-methylprop-2-enoate?
[4-(cyclohexa-1,5-diene-1-carbonyl)phenyl] 2-methylprop-2-enoate has a molecular weight of 268.31 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexa-1,5-diene-1-carbonyl)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 69301341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).