[3-acetyloxy-5-[(8Z,11Z)-heptadeca-8,11-dienyl]phenyl] acetate

C27H40O4 — CID 23626631

IUPAC[3-acetyloxy-5-[(8Z,11Z)-heptadeca-8,11-dienyl]phenyl] acetate
SMILESCCCCC/C=C\C/C=C\CCCCCCCc1cc(OC(C)=O)cc(OC(C)=O)c1
InChIInChI=1S/C27H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-20-26(30-23(2)28)22-27(21-25)31-24(3)29/h8-9,11-12,20-22H,4-7,10,13-19H2,1-3H3/b9-8-,12-11-
InChIKeyWXVTZFAQKBGMLT-MURFETPASA-N
MW428.61 g/mol
LogP7.50
Rot. Bonds16

About [3-acetyloxy-5-[(8Z,11Z)-heptadeca-8,11-dienyl]phenyl] acetate

[3-acetyloxy-5-[(8Z,11Z)-heptadeca-8,11-dienyl]phenyl] acetate (PubChem CID 23626631) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is [3-acetyloxy-5-[(8Z,11Z)-heptadeca-8,11-dienyl]phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-5-[(8Z,11Z)-heptadeca-8,11-dienyl]phenyl] acetate
PubChem CID23626631
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name[3-acetyloxy-5-[(8Z,11Z)-heptadeca-8,11-dienyl]phenyl] acetate
SMILESCCCCC/C=C\C/C=C\CCCCCCCc1cc(OC(C)=O)cc(OC(C)=O)c1
InChIInChI=1S/C27H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-20-26(30-23(2)28)22-27(21-25)31-24(3)29/h8-9,11-12,20-22H,4-7,10,13-19H2,1-3H3/b9-8-,12-11-
InChIKeyWXVTZFAQKBGMLT-MURFETPASA-N
XLogP7.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 57.50
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-[(8Z,11Z)-heptadeca-8,11-dienyl]phenyl] acetate?
The IUPAC name of [3-acetyloxy-5-[(8Z,11Z)-heptadeca-8,11-dienyl]phenyl] acetate (CID 23626631) is [3-acetyloxy-5-[(8Z,11Z)-heptadeca-8,11-dienyl]phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-5-[(8Z,11Z)-heptadeca-8,11-dienyl]phenyl] acetate?
The canonical SMILES for [3-acetyloxy-5-[(8Z,11Z)-heptadeca-8,11-dienyl]phenyl] acetate is CCCCC/C=C\C/C=C\CCCCCCCc1cc(OC(C)=O)cc(OC(C)=O)c1.
What is the InChIKey of [3-acetyloxy-5-[(8Z,11Z)-heptadeca-8,11-dienyl]phenyl] acetate?
The InChIKey is WXVTZFAQKBGMLT-MURFETPASA-N. The full InChI is InChI=1S/C27H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-20-26(30-23(2)28)22-27(21-25)31-24(3)29/h8-9,11-12,20-22H,4-7,10,13-19H2,1-3H3/b9-8-,12-11-.
What are the key properties of [3-acetyloxy-5-[(8Z,11Z)-heptadeca-8,11-dienyl]phenyl] acetate?
[3-acetyloxy-5-[(8Z,11Z)-heptadeca-8,11-dienyl]phenyl] acetate has a molecular weight of 428.61 g/mol, XLogP of 7.50, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-[(8Z,11Z)-heptadeca-8,11-dienyl]phenyl] acetate is sourced from PubChem (CID 23626631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).