butyl (Z,12R)-12-acetyloxyoctadec-9-enoate

C24H44O4 — CID 5354171

IUPACbutyl (Z,12R)-12-acetyloxyoctadec-9-enoate
SMILESCCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCCCC)OC(C)=O
InChIInChI=1S/C24H44O4/c1-4-6-8-15-18-23(28-22(3)25)19-16-13-11-9-10-12-14-17-20-24(26)27-21-7-5-2/h13,16,23H,4-12,14-15,17-21H2,1-3H3/b16-13-/t23-/m1/s1
InChIKeyBEWFIPLBFJGWSR-AONZOJHOSA-N
MW396.61 g/mol
LogP6.91
Rot. Bonds19

About butyl (Z,12R)-12-acetyloxyoctadec-9-enoate

butyl (Z,12R)-12-acetyloxyoctadec-9-enoate (PubChem CID 5354171) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is butyl (Z,12R)-12-acetyloxyoctadec-9-enoate.

Molecular Properties

Compound Namebutyl (Z,12R)-12-acetyloxyoctadec-9-enoate
PubChem CID5354171
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Namebutyl (Z,12R)-12-acetyloxyoctadec-9-enoate
SMILESCCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCCCC)OC(C)=O
InChIInChI=1S/C24H44O4/c1-4-6-8-15-18-23(28-22(3)25)19-16-13-11-9-10-12-14-17-20-24(26)27-21-7-5-2/h13,16,23H,4-12,14-15,17-21H2,1-3H3/b16-13-/t23-/m1/s1
InChIKeyBEWFIPLBFJGWSR-AONZOJHOSA-N
XLogP6.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.91
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'}

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Frequently Asked Questions

What is the IUPAC name of butyl (Z,12R)-12-acetyloxyoctadec-9-enoate?
The IUPAC name of butyl (Z,12R)-12-acetyloxyoctadec-9-enoate (CID 5354171) is butyl (Z,12R)-12-acetyloxyoctadec-9-enoate.
What is the SMILES notation for butyl (Z,12R)-12-acetyloxyoctadec-9-enoate?
The canonical SMILES for butyl (Z,12R)-12-acetyloxyoctadec-9-enoate is CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCCCC)OC(C)=O.
What is the InChIKey of butyl (Z,12R)-12-acetyloxyoctadec-9-enoate?
The InChIKey is BEWFIPLBFJGWSR-AONZOJHOSA-N. The full InChI is InChI=1S/C24H44O4/c1-4-6-8-15-18-23(28-22(3)25)19-16-13-11-9-10-12-14-17-20-24(26)27-21-7-5-2/h13,16,23H,4-12,14-15,17-21H2,1-3H3/b16-13-/t23-/m1/s1.
What are the key properties of butyl (Z,12R)-12-acetyloxyoctadec-9-enoate?
butyl (Z,12R)-12-acetyloxyoctadec-9-enoate has a molecular weight of 396.61 g/mol, XLogP of 6.91, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z,12R)-12-acetyloxyoctadec-9-enoate is sourced from PubChem (CID 5354171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).