methyl 4-[(Z)-1-(4-methoxy-4-oxobutoxy)pentadec-2-enoxy]butanoate

C25H46O6 — CID 15003173

IUPACmethyl 4-[(Z)-1-(4-methoxy-4-oxobutoxy)pentadec-2-enoxy]butanoate
SMILESCCCCCCCCCCCC/C=C\C(OCCCC(=O)OC)OCCCC(=O)OC
InChIInChI=1S/C25H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-25(30-21-16-18-23(26)28-2)31-22-17-19-24(27)29-3/h15,20,25H,4-14,16-19,21-22H2,1-3H3/b20-15-
InChIKeyTVMSUAQHJRNUKA-HKWRFOASSA-N
MW442.64 g/mol
LogP6.12
Rot. Bonds22

About methyl 4-[(Z)-1-(4-methoxy-4-oxobutoxy)pentadec-2-enoxy]butanoate

methyl 4-[(Z)-1-(4-methoxy-4-oxobutoxy)pentadec-2-enoxy]butanoate (PubChem CID 15003173) has the molecular formula C25H46O6 and a molecular weight of 442.64 g/mol. Its IUPAC name is methyl 4-[(Z)-1-(4-methoxy-4-oxobutoxy)pentadec-2-enoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-1-(4-methoxy-4-oxobutoxy)pentadec-2-enoxy]butanoate
PubChem CID15003173
Molecular FormulaC25H46O6
Molecular Weight442.64 g/mol
Exact Mass442.33
IUPAC Namemethyl 4-[(Z)-1-(4-methoxy-4-oxobutoxy)pentadec-2-enoxy]butanoate
SMILESCCCCCCCCCCCC/C=C\C(OCCCC(=O)OC)OCCCC(=O)OC
InChIInChI=1S/C25H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-25(30-21-16-18-23(26)28-2)31-22-17-19-24(27)29-3/h15,20,25H,4-14,16-19,21-22H2,1-3H3/b20-15-
InChIKeyTVMSUAQHJRNUKA-HKWRFOASSA-N
XLogP6.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-1-(4-methoxy-4-oxobutoxy)pentadec-2-enoxy]butanoate?
The IUPAC name of methyl 4-[(Z)-1-(4-methoxy-4-oxobutoxy)pentadec-2-enoxy]butanoate (CID 15003173) is methyl 4-[(Z)-1-(4-methoxy-4-oxobutoxy)pentadec-2-enoxy]butanoate.
What is the SMILES notation for methyl 4-[(Z)-1-(4-methoxy-4-oxobutoxy)pentadec-2-enoxy]butanoate?
The canonical SMILES for methyl 4-[(Z)-1-(4-methoxy-4-oxobutoxy)pentadec-2-enoxy]butanoate is CCCCCCCCCCCC/C=C\C(OCCCC(=O)OC)OCCCC(=O)OC.
What is the InChIKey of methyl 4-[(Z)-1-(4-methoxy-4-oxobutoxy)pentadec-2-enoxy]butanoate?
The InChIKey is TVMSUAQHJRNUKA-HKWRFOASSA-N. The full InChI is InChI=1S/C25H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-25(30-21-16-18-23(26)28-2)31-22-17-19-24(27)29-3/h15,20,25H,4-14,16-19,21-22H2,1-3H3/b20-15-.
What are the key properties of methyl 4-[(Z)-1-(4-methoxy-4-oxobutoxy)pentadec-2-enoxy]butanoate?
methyl 4-[(Z)-1-(4-methoxy-4-oxobutoxy)pentadec-2-enoxy]butanoate has a molecular weight of 442.64 g/mol, XLogP of 6.12, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-1-(4-methoxy-4-oxobutoxy)pentadec-2-enoxy]butanoate is sourced from PubChem (CID 15003173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).