methyl 2-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-4-octylbenzoate

C23H34O4 — CID 145310956

IUPACmethyl 2-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)OC)c(/C=C/C(=O)OCC(C)C)c1
InChIInChI=1S/C23H34O4/c1-5-6-7-8-9-10-11-19-12-14-21(23(25)26-4)20(16-19)13-15-22(24)27-17-18(2)3/h12-16,18H,5-11,17H2,1-4H3/b15-13+
InChIKeyJGBVAXLRGVENHB-FYWRMAATSA-N
MW374.52 g/mol
LogP5.59
Rot. Bonds12

About methyl 2-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-4-octylbenzoate

methyl 2-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-4-octylbenzoate (PubChem CID 145310956) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is methyl 2-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-4-octylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-4-octylbenzoate
PubChem CID145310956
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Namemethyl 2-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)OC)c(/C=C/C(=O)OCC(C)C)c1
InChIInChI=1S/C23H34O4/c1-5-6-7-8-9-10-11-19-12-14-21(23(25)26-4)20(16-19)13-15-22(24)27-17-18(2)3/h12-16,18H,5-11,17H2,1-4H3/b15-13+
InChIKeyJGBVAXLRGVENHB-FYWRMAATSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(E)-3-butylsulfanyl-3-oxoprop-1-enyl]-4-octylbenzoate
CID 145310753
2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174405948
bis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate
CID 23502202
methyl 2-methylsulfanyl-4-octylbenzoate
CID 135375193
methyl 2-chloro-4-octylbenzoate
CID 135308122
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
methyl 2-chloro-4-pentylbenzoate
CID 154455158
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 67120808
methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate
CID 135375289

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-4-octylbenzoate?
The IUPAC name of methyl 2-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-4-octylbenzoate (CID 145310956) is methyl 2-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-4-octylbenzoate.
What is the SMILES notation for methyl 2-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-4-octylbenzoate?
The canonical SMILES for methyl 2-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-4-octylbenzoate is CCCCCCCCc1ccc(C(=O)OC)c(/C=C/C(=O)OCC(C)C)c1.
What is the InChIKey of methyl 2-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-4-octylbenzoate?
The InChIKey is JGBVAXLRGVENHB-FYWRMAATSA-N. The full InChI is InChI=1S/C23H34O4/c1-5-6-7-8-9-10-11-19-12-14-21(23(25)26-4)20(16-19)13-15-22(24)27-17-18(2)3/h12-16,18H,5-11,17H2,1-4H3/b15-13+.
What are the key properties of methyl 2-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-4-octylbenzoate?
methyl 2-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-4-octylbenzoate has a molecular weight of 374.52 g/mol, XLogP of 5.59, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-4-octylbenzoate is sourced from PubChem (CID 145310956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).