ethyl 2-propyloctadec-5-enoate

C23H44O2 — CID 91292288

IUPACethyl 2-propyloctadec-5-enoate
SMILESCCCCCCCCCCCCC=CCCC(CCC)C(=O)OCC
InChIInChI=1S/C23H44O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(20-5-2)23(24)25-6-3/h17-18,22H,4-16,19-21H2,1-3H3
InChIKeyDDKVPLBLTSCMLU-UHFFFAOYSA-N
MW352.60 g/mol
LogP7.61
Rot. Bonds18

About ethyl 2-propyloctadec-5-enoate

ethyl 2-propyloctadec-5-enoate (PubChem CID 91292288) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is ethyl 2-propyloctadec-5-enoate.

Molecular Properties

Compound Nameethyl 2-propyloctadec-5-enoate
PubChem CID91292288
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Nameethyl 2-propyloctadec-5-enoate
SMILESCCCCCCCCCCCCC=CCCC(CCC)C(=O)OCC
InChIInChI=1S/C23H44O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(20-5-2)23(24)25-6-3/h17-18,22H,4-16,19-21H2,1-3H3
InChIKeyDDKVPLBLTSCMLU-UHFFFAOYSA-N
XLogP7.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 57.61
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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Related Compounds

ethyl 2-propyltetradec-5-enoate
CID 154049027
ethyl 2-propyloct-5-enoate
CID 140550038
2-propylheptadec-5-enoic acid
CID 91495561
2-propyloctadec-5-enoic acid
CID 141120150
methyl (Z)-2-propyloctadec-9-enoate
CID 174670601
19-ethoxycarbonylpentatriacont-9-enoic acid
CID 91126392
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
CID 173425586
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
diethyl 2-octadec-9-en-2-ylpropanedioate
CID 54244861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-propyloctadec-5-enoate?
The IUPAC name of ethyl 2-propyloctadec-5-enoate (CID 91292288) is ethyl 2-propyloctadec-5-enoate.
What is the SMILES notation for ethyl 2-propyloctadec-5-enoate?
The canonical SMILES for ethyl 2-propyloctadec-5-enoate is CCCCCCCCCCCCC=CCCC(CCC)C(=O)OCC.
What is the InChIKey of ethyl 2-propyloctadec-5-enoate?
The InChIKey is DDKVPLBLTSCMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(20-5-2)23(24)25-6-3/h17-18,22H,4-16,19-21H2,1-3H3.
What are the key properties of ethyl 2-propyloctadec-5-enoate?
ethyl 2-propyloctadec-5-enoate has a molecular weight of 352.60 g/mol, XLogP of 7.61, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propyloctadec-5-enoate is sourced from PubChem (CID 91292288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).