methyl 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-24-methoxy-3,7,12,16,20,24-hexamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,3-dimethylbenzoate

C42H54O4 — CID 101324748

IUPACmethyl 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-24-methoxy-3,7,12,16,20,24-hexamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,3-dimethylbenzoate
SMILESCOC(=O)c1ccc(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)C(=O)CCC(C)(C)OC)c(C)c1C
InChIInChI=1S/C42H54O4/c1-31(19-14-21-33(3)23-16-24-35(5)40(43)29-30-42(8,9)46-11)17-12-13-18-32(2)20-15-22-34(4)25-26-38-27-28-39(41(44)45-10)37(7)36(38)6/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,26-25+,31-17+,32-18+,33-21+,34-22+,35-24+
InChIKeyBMUXIZRXKLVBBN-MQHHHOMYSA-N
MW622.89 g/mol
LogP10.83
Rot. Bonds16

About methyl 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-24-methoxy-3,7,12,16,20,24-hexamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,3-dimethylbenzoate

methyl 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-24-methoxy-3,7,12,16,20,24-hexamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,3-dimethylbenzoate (PubChem CID 101324748) has the molecular formula C42H54O4 and a molecular weight of 622.89 g/mol. Its IUPAC name is methyl 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-24-methoxy-3,7,12,16,20,24-hexamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,3-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-24-methoxy-3,7,12,16,20,24-hexamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,3-dimethylbenzoate
PubChem CID101324748
Molecular FormulaC42H54O4
Molecular Weight622.89 g/mol
Exact Mass622.40
IUPAC Namemethyl 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-24-methoxy-3,7,12,16,20,24-hexamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,3-dimethylbenzoate
SMILESCOC(=O)c1ccc(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)C(=O)CCC(C)(C)OC)c(C)c1C
InChIInChI=1S/C42H54O4/c1-31(19-14-21-33(3)23-16-24-35(5)40(43)29-30-42(8,9)46-11)17-12-13-18-32(2)20-15-22-34(4)25-26-38-27-28-39(41(44)45-10)37(7)36(38)6/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,26-25+,31-17+,32-18+,33-21+,34-22+,35-24+
InChIKeyBMUXIZRXKLVBBN-MQHHHOMYSA-N
XLogP10.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.89
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-24-methoxy-3,7,12,16,20,24-hexamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,3-dimethylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-24-methoxy-3,7,12,16,20,24-hexamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,3-dimethylbenzoate?
The IUPAC name of methyl 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-24-methoxy-3,7,12,16,20,24-hexamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,3-dimethylbenzoate (CID 101324748) is methyl 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-24-methoxy-3,7,12,16,20,24-hexamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,3-dimethylbenzoate.
What is the SMILES notation for methyl 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-24-methoxy-3,7,12,16,20,24-hexamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,3-dimethylbenzoate?
The canonical SMILES for methyl 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-24-methoxy-3,7,12,16,20,24-hexamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,3-dimethylbenzoate is COC(=O)c1ccc(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)C(=O)CCC(C)(C)OC)c(C)c1C.
What is the InChIKey of methyl 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-24-methoxy-3,7,12,16,20,24-hexamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,3-dimethylbenzoate?
The InChIKey is BMUXIZRXKLVBBN-MQHHHOMYSA-N. The full InChI is InChI=1S/C42H54O4/c1-31(19-14-21-33(3)23-16-24-35(5)40(43)29-30-42(8,9)46-11)17-12-13-18-32(2)20-15-22-34(4)25-26-38-27-28-39(41(44)45-10)37(7)36(38)6/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,26-25+,31-17+,32-18+,33-21+,34-22+,35-24+.
What are the key properties of methyl 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-24-methoxy-3,7,12,16,20,24-hexamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,3-dimethylbenzoate?
methyl 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-24-methoxy-3,7,12,16,20,24-hexamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,3-dimethylbenzoate has a molecular weight of 622.89 g/mol, XLogP of 10.83, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-24-methoxy-3,7,12,16,20,24-hexamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,3-dimethylbenzoate is sourced from PubChem (CID 101324748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).