dodecyl (Z)-octadec-9-enoate

C30H58O2 — CID 6437535

IUPACdodecyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C30H58O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2/h16-17H,3-15,18-29H2,1-2H3/b17-16-
InChIKeyOXPCWUWUWIWSGI-MSUUIHNZSA-N
MW450.79 g/mol
LogP10.49
Rot. Bonds26

About dodecyl (Z)-octadec-9-enoate

dodecyl (Z)-octadec-9-enoate (PubChem CID 6437535) has the molecular formula C30H58O2 and a molecular weight of 450.79 g/mol. Its IUPAC name is dodecyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Namedodecyl (Z)-octadec-9-enoate
PubChem CID6437535
Molecular FormulaC30H58O2
Molecular Weight450.79 g/mol
Exact Mass450.44
IUPAC Namedodecyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C30H58O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2/h16-17H,3-15,18-29H2,1-2H3/b17-16-
InChIKeyOXPCWUWUWIWSGI-MSUUIHNZSA-N
XLogP10.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.79
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 dodecyl (Z)-octadec-9-enoate?
The IUPAC name of dodecyl (Z)-octadec-9-enoate (CID 6437535) is dodecyl (Z)-octadec-9-enoate.
What is the SMILES notation for dodecyl (Z)-octadec-9-enoate?
The canonical SMILES for dodecyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl (Z)-octadec-9-enoate?
The InChIKey is OXPCWUWUWIWSGI-MSUUIHNZSA-N. The full InChI is InChI=1S/C30H58O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2/h16-17H,3-15,18-29H2,1-2H3/b17-16-.
What are the key properties of dodecyl (Z)-octadec-9-enoate?
dodecyl (Z)-octadec-9-enoate has a molecular weight of 450.79 g/mol, XLogP of 10.49, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (Z)-octadec-9-enoate is sourced from PubChem (CID 6437535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).