benzyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylbenzoate;4-(3-methoxy-3-oxopropyl)-3-methylbenzoic acid

C31H32O8 — CID 157181447

IUPACbenzyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylbenzoate;4-(3-methoxy-3-oxopropyl)-3-methylbenzoic acid
SMILESCOC(=O)C=Cc1ccc(C(=O)OCc2ccccc2)cc1C.COC(=O)CCc1ccc(C(=O)O)cc1C
InChIInChI=1S/C19H18O4.C12H14O4/c1-14-12-17(9-8-16(14)10-11-18(20)22-2)19(21)23-13-15-6-4-3-5-7-15;1-8-7-10(12(14)15)4-3-9(8)5-6-11(13)16-2/h3-12H,13H2,1-2H3;3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKeyAOPPWHITPWWDIK-UHFFFAOYSA-N
MW532.59 g/mol
LogP5.34
Rot. Bonds9

About benzyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylbenzoate;4-(3-methoxy-3-oxopropyl)-3-methylbenzoic acid

benzyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylbenzoate;4-(3-methoxy-3-oxopropyl)-3-methylbenzoic acid (PubChem CID 157181447) has the molecular formula C31H32O8 and a molecular weight of 532.59 g/mol. Its IUPAC name is benzyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylbenzoate;4-(3-methoxy-3-oxopropyl)-3-methylbenzoic acid.

Molecular Properties

Compound Namebenzyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylbenzoate;4-(3-methoxy-3-oxopropyl)-3-methylbenzoic acid
PubChem CID157181447
Molecular FormulaC31H32O8
Molecular Weight532.59 g/mol
Exact Mass532.21
IUPAC Namebenzyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylbenzoate;4-(3-methoxy-3-oxopropyl)-3-methylbenzoic acid
SMILESCOC(=O)C=Cc1ccc(C(=O)OCc2ccccc2)cc1C.COC(=O)CCc1ccc(C(=O)O)cc1C
InChIInChI=1S/C19H18O4.C12H14O4/c1-14-12-17(9-8-16(14)10-11-18(20)22-2)19(21)23-13-15-6-4-3-5-7-15;1-8-7-10(12(14)15)4-3-9(8)5-6-11(13)16-2/h3-12H,13H2,1-2H3;3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKeyAOPPWHITPWWDIK-UHFFFAOYSA-N
XLogP5.34
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylbenzoate;4-(3-methoxy-3-oxopropyl)-3-methylbenzoic acid?
The IUPAC name of benzyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylbenzoate;4-(3-methoxy-3-oxopropyl)-3-methylbenzoic acid (CID 157181447) is benzyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylbenzoate;4-(3-methoxy-3-oxopropyl)-3-methylbenzoic acid.
What is the SMILES notation for benzyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylbenzoate;4-(3-methoxy-3-oxopropyl)-3-methylbenzoic acid?
The canonical SMILES for benzyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylbenzoate;4-(3-methoxy-3-oxopropyl)-3-methylbenzoic acid is COC(=O)C=Cc1ccc(C(=O)OCc2ccccc2)cc1C.COC(=O)CCc1ccc(C(=O)O)cc1C.
What is the InChIKey of benzyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylbenzoate;4-(3-methoxy-3-oxopropyl)-3-methylbenzoic acid?
The InChIKey is AOPPWHITPWWDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4.C12H14O4/c1-14-12-17(9-8-16(14)10-11-18(20)22-2)19(21)23-13-15-6-4-3-5-7-15;1-8-7-10(12(14)15)4-3-9(8)5-6-11(13)16-2/h3-12H,13H2,1-2H3;3-4,7H,5-6H2,1-2H3,(H,14,15).
What are the key properties of benzyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylbenzoate;4-(3-methoxy-3-oxopropyl)-3-methylbenzoic acid?
benzyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylbenzoate;4-(3-methoxy-3-oxopropyl)-3-methylbenzoic acid has a molecular weight of 532.59 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylbenzoate;4-(3-methoxy-3-oxopropyl)-3-methylbenzoic acid is sourced from PubChem (CID 157181447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).