dodecyl octadec-2-enoate

C30H58O2 — CID 71338613

IUPACdodecyl octadec-2-enoate
SMILESCCCCCCCCCCCCCCCC=CC(=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/h26,28H,3-25,27,29H2,1-2H3
InChIKeyPWSGECUASRRMRI-UHFFFAOYSA-N
MW450.79 g/mol
LogP10.49
Rot. Bonds26

About dodecyl octadec-2-enoate

dodecyl octadec-2-enoate (PubChem CID 71338613) has the molecular formula C30H58O2 and a molecular weight of 450.79 g/mol. Its IUPAC name is dodecyl octadec-2-enoate.

Molecular Properties

Compound Namedodecyl octadec-2-enoate
PubChem CID71338613
Molecular FormulaC30H58O2
Molecular Weight450.79 g/mol
Exact Mass450.44
IUPAC Namedodecyl octadec-2-enoate
SMILESCCCCCCCCCCCCCCCC=CC(=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/h26,28H,3-25,27,29H2,1-2H3
InChIKeyPWSGECUASRRMRI-UHFFFAOYSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

heptyl icos-2-enoate
CID 91580884
tetratriacontyl icos-2-enoate
CID 175935411
tetradecyl tetradec-2-enoate
CID 71404583
pentadecyl icos-2-enoate
CID 175935360
butyl icos-2-enoate
CID 91561454
bis[(E)-octadec-9-enyl] (E)-but-2-enedioate
CID 6436864
bis(dodec-7-enyl) (Z)-but-2-enedioate
CID 175499448
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
nonyl 5-acetyloxypent-2-enoate
CID 54396118
9,10-dioxooctadecyl hex-2-enoate
CID 71338103
didodecyl (Z)-but-2-enedioate
CID 5354846

Frequently Asked Questions

What is the IUPAC name of dodecyl octadec-2-enoate?
The IUPAC name of dodecyl octadec-2-enoate (CID 71338613) is dodecyl octadec-2-enoate.
What is the SMILES notation for dodecyl octadec-2-enoate?
The canonical SMILES for dodecyl octadec-2-enoate is CCCCCCCCCCCCCCCC=CC(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl octadec-2-enoate?
The InChIKey is PWSGECUASRRMRI-UHFFFAOYSA-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/h26,28H,3-25,27,29H2,1-2H3.
What are the key properties of dodecyl octadec-2-enoate?
dodecyl octadec-2-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 octadec-2-enoate is sourced from PubChem (CID 71338613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).