[(Z)-3-acetyloxyprop-1-enyl] 5-methylideneoctadecanoate

C24H42O4 — CID 56599474

IUPAC[(Z)-3-acetyloxyprop-1-enyl] 5-methylideneoctadecanoate
SMILESC=C(CCCCCCCCCCCCC)CCCC(=O)O/C=C\COC(C)=O
InChIInChI=1S/C24H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(2)18-15-19-24(26)28-21-16-20-27-23(3)25/h16,21H,2,4-15,17-20H2,1,3H3/b21-16-
InChIKeyDNMGXMJBUOJKLE-PGMHBOJBSA-N
MW394.60 g/mol
LogP7.03
Rot. Bonds19

About [(Z)-3-acetyloxyprop-1-enyl] 5-methylideneoctadecanoate

[(Z)-3-acetyloxyprop-1-enyl] 5-methylideneoctadecanoate (PubChem CID 56599474) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is [(Z)-3-acetyloxyprop-1-enyl] 5-methylideneoctadecanoate.

Molecular Properties

Compound Name[(Z)-3-acetyloxyprop-1-enyl] 5-methylideneoctadecanoate
PubChem CID56599474
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name[(Z)-3-acetyloxyprop-1-enyl] 5-methylideneoctadecanoate
SMILESC=C(CCCCCCCCCCCCC)CCCC(=O)O/C=C\COC(C)=O
InChIInChI=1S/C24H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(2)18-15-19-24(26)28-21-16-20-27-23(3)25/h16,21H,2,4-15,17-20H2,1,3H3/b21-16-
InChIKeyDNMGXMJBUOJKLE-PGMHBOJBSA-N
XLogP7.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-acetyloxyprop-1-enyl] 5-methylideneoctadecanoate?
The IUPAC name of [(Z)-3-acetyloxyprop-1-enyl] 5-methylideneoctadecanoate (CID 56599474) is [(Z)-3-acetyloxyprop-1-enyl] 5-methylideneoctadecanoate.
What is the SMILES notation for [(Z)-3-acetyloxyprop-1-enyl] 5-methylideneoctadecanoate?
The canonical SMILES for [(Z)-3-acetyloxyprop-1-enyl] 5-methylideneoctadecanoate is C=C(CCCCCCCCCCCCC)CCCC(=O)O/C=C\COC(C)=O.
What is the InChIKey of [(Z)-3-acetyloxyprop-1-enyl] 5-methylideneoctadecanoate?
The InChIKey is DNMGXMJBUOJKLE-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(2)18-15-19-24(26)28-21-16-20-27-23(3)25/h16,21H,2,4-15,17-20H2,1,3H3/b21-16-.
What are the key properties of [(Z)-3-acetyloxyprop-1-enyl] 5-methylideneoctadecanoate?
[(Z)-3-acetyloxyprop-1-enyl] 5-methylideneoctadecanoate has a molecular weight of 394.60 g/mol, XLogP of 7.03, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-acetyloxyprop-1-enyl] 5-methylideneoctadecanoate is sourced from PubChem (CID 56599474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).