[3-acetyloxy-5-[(Z)-pentadec-8-enyl]phenyl] acetate

C25H38O4 — CID 14213572

IUPAC[3-acetyloxy-5-[(Z)-pentadec-8-enyl]phenyl] acetate
SMILESCCCCCC/C=C\CCCCCCCc1cc(OC(C)=O)cc(OC(C)=O)c1
InChIInChI=1S/C25H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-24(28-21(2)26)20-25(19-23)29-22(3)27/h9-10,18-20H,4-8,11-17H2,1-3H3/b10-9-
InChIKeyINXVEWVKDXNWCX-KTKRTIGZSA-N
MW402.58 g/mol
LogP6.95
Rot. Bonds15

About [3-acetyloxy-5-[(Z)-pentadec-8-enyl]phenyl] acetate

[3-acetyloxy-5-[(Z)-pentadec-8-enyl]phenyl] acetate (PubChem CID 14213572) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is [3-acetyloxy-5-[(Z)-pentadec-8-enyl]phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-5-[(Z)-pentadec-8-enyl]phenyl] acetate
PubChem CID14213572
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name[3-acetyloxy-5-[(Z)-pentadec-8-enyl]phenyl] acetate
SMILESCCCCCC/C=C\CCCCCCCc1cc(OC(C)=O)cc(OC(C)=O)c1
InChIInChI=1S/C25H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-24(28-21(2)26)20-25(19-23)29-22(3)27/h9-10,18-20H,4-8,11-17H2,1-3H3/b10-9-
InChIKeyINXVEWVKDXNWCX-KTKRTIGZSA-N
XLogP6.95
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 ≤ 56.95
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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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-[(Z)-pentadec-8-enyl]phenyl] acetate?
The IUPAC name of [3-acetyloxy-5-[(Z)-pentadec-8-enyl]phenyl] acetate (CID 14213572) is [3-acetyloxy-5-[(Z)-pentadec-8-enyl]phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-5-[(Z)-pentadec-8-enyl]phenyl] acetate?
The canonical SMILES for [3-acetyloxy-5-[(Z)-pentadec-8-enyl]phenyl] acetate is CCCCCC/C=C\CCCCCCCc1cc(OC(C)=O)cc(OC(C)=O)c1.
What is the InChIKey of [3-acetyloxy-5-[(Z)-pentadec-8-enyl]phenyl] acetate?
The InChIKey is INXVEWVKDXNWCX-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-24(28-21(2)26)20-25(19-23)29-22(3)27/h9-10,18-20H,4-8,11-17H2,1-3H3/b10-9-.
What are the key properties of [3-acetyloxy-5-[(Z)-pentadec-8-enyl]phenyl] acetate?
[3-acetyloxy-5-[(Z)-pentadec-8-enyl]phenyl] acetate has a molecular weight of 402.58 g/mol, XLogP of 6.95, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-[(Z)-pentadec-8-enyl]phenyl] acetate is sourced from PubChem (CID 14213572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).