methyl 2-[acetyloxy(phenyl)methyl]pentadec-2-enoate

C25H38O4 — CID 74953806

IUPACmethyl 2-[acetyloxy(phenyl)methyl]pentadec-2-enoate
SMILESCCCCCCCCCCCCC=C(C(=O)OC)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C25H38O4/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(25(27)28-3)24(29-21(2)26)22-18-15-14-16-19-22/h14-16,18-20,24H,4-13,17H2,1-3H3
InChIKeyISSLOPBGTLCFCZ-UHFFFAOYSA-N
MW402.58 g/mol
LogP6.70
Rot. Bonds15

About methyl 2-[acetyloxy(phenyl)methyl]pentadec-2-enoate

methyl 2-[acetyloxy(phenyl)methyl]pentadec-2-enoate (PubChem CID 74953806) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is methyl 2-[acetyloxy(phenyl)methyl]pentadec-2-enoate.

Molecular Properties

Compound Namemethyl 2-[acetyloxy(phenyl)methyl]pentadec-2-enoate
PubChem CID74953806
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Namemethyl 2-[acetyloxy(phenyl)methyl]pentadec-2-enoate
SMILESCCCCCCCCCCCCC=C(C(=O)OC)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C25H38O4/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(25(27)28-3)24(29-21(2)26)22-18-15-14-16-19-22/h14-16,18-20,24H,4-13,17H2,1-3H3
InChIKeyISSLOPBGTLCFCZ-UHFFFAOYSA-N
XLogP6.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.70
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 (E)-2-benzyloct-2-enoate
CID 11010254
methyl 2-(1-hydroxy-2-oxopropyl)heptacos-2-enoate
CID 75068995
methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate
CID 162998693
methyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate
CID 72952508
methyl (Z)-2-(1-hydroxy-3-phenylpropyl)hept-2-enoate
CID 132595570
methyl (E)-2-phenyloct-2-enoate
CID 13480316
methyl (Z)-2-phenyloct-2-enoate
CID 13480315
methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
CID 51550449
[(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate
CID 10001182
[2-oxo-1-phenyl-2-(propylamino)ethyl] acetate
CID 24834441
CID 6328799
CID 6328799
[(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate
CID 10769595

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyloxy(phenyl)methyl]pentadec-2-enoate?
The IUPAC name of methyl 2-[acetyloxy(phenyl)methyl]pentadec-2-enoate (CID 74953806) is methyl 2-[acetyloxy(phenyl)methyl]pentadec-2-enoate.
What is the SMILES notation for methyl 2-[acetyloxy(phenyl)methyl]pentadec-2-enoate?
The canonical SMILES for methyl 2-[acetyloxy(phenyl)methyl]pentadec-2-enoate is CCCCCCCCCCCCC=C(C(=O)OC)C(OC(C)=O)c1ccccc1.
What is the InChIKey of methyl 2-[acetyloxy(phenyl)methyl]pentadec-2-enoate?
The InChIKey is ISSLOPBGTLCFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(25(27)28-3)24(29-21(2)26)22-18-15-14-16-19-22/h14-16,18-20,24H,4-13,17H2,1-3H3.
What are the key properties of methyl 2-[acetyloxy(phenyl)methyl]pentadec-2-enoate?
methyl 2-[acetyloxy(phenyl)methyl]pentadec-2-enoate has a molecular weight of 402.58 g/mol, XLogP of 6.70, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyloxy(phenyl)methyl]pentadec-2-enoate is sourced from PubChem (CID 74953806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).