methyl 4-[4-(hexadec-4-enylamino)-3-methylphenyl]-4-oxobutanoate

C28H45NO3 — CID 54371760

IUPACmethyl 4-[4-(hexadec-4-enylamino)-3-methylphenyl]-4-oxobutanoate
SMILESCCCCCCCCCCCC=CCCCNc1ccc(C(=O)CCC(=O)OC)cc1C
InChIInChI=1S/C28H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-26-19-18-25(23-24(26)2)27(30)20-21-28(31)32-3/h14-15,18-19,23,29H,4-13,16-17,20-22H2,1-3H3
InChIKeyUTRTZJCSROSARV-UHFFFAOYSA-N
MW443.67 g/mol
LogP7.80
Rot. Bonds19

About methyl 4-[4-(hexadec-4-enylamino)-3-methylphenyl]-4-oxobutanoate

methyl 4-[4-(hexadec-4-enylamino)-3-methylphenyl]-4-oxobutanoate (PubChem CID 54371760) has the molecular formula C28H45NO3 and a molecular weight of 443.67 g/mol. Its IUPAC name is methyl 4-[4-(hexadec-4-enylamino)-3-methylphenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(hexadec-4-enylamino)-3-methylphenyl]-4-oxobutanoate
PubChem CID54371760
Molecular FormulaC28H45NO3
Molecular Weight443.67 g/mol
Exact Mass443.34
IUPAC Namemethyl 4-[4-(hexadec-4-enylamino)-3-methylphenyl]-4-oxobutanoate
SMILESCCCCCCCCCCCC=CCCCNc1ccc(C(=O)CCC(=O)OC)cc1C
InChIInChI=1S/C28H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-26-19-18-25(23-24(26)2)27(30)20-21-28(31)32-3/h14-15,18-19,23,29H,4-13,16-17,20-22H2,1-3H3
InChIKeyUTRTZJCSROSARV-UHFFFAOYSA-N
XLogP7.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.67
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(hexadec-4-enylamino)-3-methylbenzoic acid
CID 54038503
4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid
CID 20536479
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl dodec-5-enoate
CID 86010951
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
methyl octadeca-6,9-dienoate
CID 549027

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(hexadec-4-enylamino)-3-methylphenyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(hexadec-4-enylamino)-3-methylphenyl]-4-oxobutanoate (CID 54371760) is methyl 4-[4-(hexadec-4-enylamino)-3-methylphenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(hexadec-4-enylamino)-3-methylphenyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(hexadec-4-enylamino)-3-methylphenyl]-4-oxobutanoate is CCCCCCCCCCCC=CCCCNc1ccc(C(=O)CCC(=O)OC)cc1C.
What is the InChIKey of methyl 4-[4-(hexadec-4-enylamino)-3-methylphenyl]-4-oxobutanoate?
The InChIKey is UTRTZJCSROSARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-26-19-18-25(23-24(26)2)27(30)20-21-28(31)32-3/h14-15,18-19,23,29H,4-13,16-17,20-22H2,1-3H3.
What are the key properties of methyl 4-[4-(hexadec-4-enylamino)-3-methylphenyl]-4-oxobutanoate?
methyl 4-[4-(hexadec-4-enylamino)-3-methylphenyl]-4-oxobutanoate has a molecular weight of 443.67 g/mol, XLogP of 7.80, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(hexadec-4-enylamino)-3-methylphenyl]-4-oxobutanoate is sourced from PubChem (CID 54371760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).