methyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate

C25H38O4 — CID 44575479

IUPACmethyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate
SMILESCCCCCC/C=C\CCCCCCCc1cccc(OC(C)=O)c1C(=O)OC
InChIInChI=1S/C25H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(29-21(2)26)24(22)25(27)28-3/h9-10,17,19-20H,4-8,11-16,18H2,1-3H3/b10-9-
InChIKeyMLFGXSMQVPYZCU-KTKRTIGZSA-N
MW402.58 g/mol
LogP6.81
Rot. Bonds15

About methyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate

methyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate (PubChem CID 44575479) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is methyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate
PubChem CID44575479
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Namemethyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate
SMILESCCCCCC/C=C\CCCCCCCc1cccc(OC(C)=O)c1C(=O)OC
InChIInChI=1S/C25H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(29-21(2)26)24(22)25(27)28-3/h9-10,17,19-20H,4-8,11-16,18H2,1-3H3/b10-9-
InChIKeyMLFGXSMQVPYZCU-KTKRTIGZSA-N
XLogP6.81
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 ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyloxy-3-dodecylphenyl) acetate
CID 140675695
ethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate
CID 102317584
methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate
CID 595445
methyl 2-methoxy-6-pentadec-1-enylbenzoate
CID 68929291
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
2-methoxy-6-[(E)-pentadec-8-enyl]benzaldehyde
CID 57423741
2-decyl-6-methoxybenzoic acid
CID 20757679
8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid
CID 133052556
dodecylbenzene;(2-ethylphenyl) acetate
CID 19987880
2-hydroxy-6-tridec-8-enylbenzoic acid
CID 73188302
[2-acetyloxy-3-(8-oxooctyl)phenyl] acetate
CID 15087876
dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10289575

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate?
The IUPAC name of methyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate (CID 44575479) is methyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate.
What is the SMILES notation for methyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate?
The canonical SMILES for methyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate is CCCCCC/C=C\CCCCCCCc1cccc(OC(C)=O)c1C(=O)OC.
What is the InChIKey of methyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate?
The InChIKey is MLFGXSMQVPYZCU-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(29-21(2)26)24(22)25(27)28-3/h9-10,17,19-20H,4-8,11-16,18H2,1-3H3/b10-9-.
What are the key properties of methyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate?
methyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate has a molecular weight of 402.58 g/mol, XLogP of 6.81, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate is sourced from PubChem (CID 44575479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).