4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]bicyclo[2.2.2]octane-1-carboxylic acid

C19H22O4 — CID 141090848

IUPAC4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(/C=C/C12CCC(C(=O)O)(CC1)CC2)OCc1ccccc1
InChIInChI=1S/C19H22O4/c20-16(23-14-15-4-2-1-3-5-15)6-7-18-8-11-19(12-9-18,13-10-18)17(21)22/h1-7H,8-14H2,(H,21,22)/b7-6+
InChIKeyMJBSUMQZOYNFSY-VOTSOKGWSA-N
MW314.38 g/mol
LogP3.71
Rot. Bonds5

About 4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 141090848) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID141090848
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(/C=C/C12CCC(C(=O)O)(CC1)CC2)OCc1ccccc1
InChIInChI=1S/C19H22O4/c20-16(23-14-15-4-2-1-3-5-15)6-7-18-8-11-19(12-9-18,13-10-18)17(21)22/h1-7H,8-14H2,(H,21,22)/b7-6+
InChIKeyMJBSUMQZOYNFSY-VOTSOKGWSA-N
XLogP3.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoate
CID 142527042
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
benzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate
CID 134963166
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
benzyl (E)-but-2-enoate
CID 5356259
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
benzyl hex-2-enoate
CID 3828590
methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
benzyl (E)-3-cyanoprop-2-enoate
CID 15285348

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 141090848) is 4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(/C=C/C12CCC(C(=O)O)(CC1)CC2)OCc1ccccc1.
What is the InChIKey of 4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is MJBSUMQZOYNFSY-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H22O4/c20-16(23-14-15-4-2-1-3-5-15)6-7-18-8-11-19(12-9-18,13-10-18)17(21)22/h1-7H,8-14H2,(H,21,22)/b7-6+.
What are the key properties of 4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 314.38 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 141090848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).