ethoxycarbonyl (Z)-2-propyloctadec-9-enoate

C24H44O4 — CID 174734879

IUPACethoxycarbonyl (Z)-2-propyloctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(CCC)C(=O)OC(=O)OCC
InChIInChI=1S/C24H44O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(20-5-2)23(25)28-24(26)27-6-3/h13-14,22H,4-12,15-21H2,1-3H3/b14-13-
InChIKeyJQMDZJRCLUGERV-YPKPFQOOSA-N
MW396.61 g/mol
LogP7.75
Rot. Bonds18

About ethoxycarbonyl (Z)-2-propyloctadec-9-enoate

ethoxycarbonyl (Z)-2-propyloctadec-9-enoate (PubChem CID 174734879) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is ethoxycarbonyl (Z)-2-propyloctadec-9-enoate.

Molecular Properties

Compound Nameethoxycarbonyl (Z)-2-propyloctadec-9-enoate
PubChem CID174734879
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Nameethoxycarbonyl (Z)-2-propyloctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(CCC)C(=O)OC(=O)OCC
InChIInChI=1S/C24H44O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(20-5-2)23(25)28-24(26)27-6-3/h13-14,22H,4-12,15-21H2,1-3H3/b14-13-
InChIKeyJQMDZJRCLUGERV-YPKPFQOOSA-N
XLogP7.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl (Z)-2-propyloctadec-9-enoate?
The IUPAC name of ethoxycarbonyl (Z)-2-propyloctadec-9-enoate (CID 174734879) is ethoxycarbonyl (Z)-2-propyloctadec-9-enoate.
What is the SMILES notation for ethoxycarbonyl (Z)-2-propyloctadec-9-enoate?
The canonical SMILES for ethoxycarbonyl (Z)-2-propyloctadec-9-enoate is CCCCCCCC/C=C\CCCCCCC(CCC)C(=O)OC(=O)OCC.
What is the InChIKey of ethoxycarbonyl (Z)-2-propyloctadec-9-enoate?
The InChIKey is JQMDZJRCLUGERV-YPKPFQOOSA-N. The full InChI is InChI=1S/C24H44O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(20-5-2)23(25)28-24(26)27-6-3/h13-14,22H,4-12,15-21H2,1-3H3/b14-13-.
What are the key properties of ethoxycarbonyl (Z)-2-propyloctadec-9-enoate?
ethoxycarbonyl (Z)-2-propyloctadec-9-enoate has a molecular weight of 396.61 g/mol, XLogP of 7.75, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl (Z)-2-propyloctadec-9-enoate is sourced from PubChem (CID 174734879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).