3-prop-2-enoxycarbonyloctadec-4-enoic acid

C22H38O4 — CID 139715880

IUPAC3-prop-2-enoxycarbonyloctadec-4-enoic acid
SMILESC=CCOC(=O)C(C=CCCCCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C22H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20(19-21(23)24)22(25)26-18-4-2/h4,16-17,20H,2-3,5-15,18-19H2,1H3,(H,23,24)
InChIKeyDMWGPSRZZMDCCZ-UHFFFAOYSA-N
MW366.54 g/mol
LogP6.06
Rot. Bonds18

About 3-prop-2-enoxycarbonyloctadec-4-enoic acid

3-prop-2-enoxycarbonyloctadec-4-enoic acid (PubChem CID 139715880) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 3-prop-2-enoxycarbonyloctadec-4-enoic acid.

Molecular Properties

Compound Name3-prop-2-enoxycarbonyloctadec-4-enoic acid
PubChem CID139715880
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name3-prop-2-enoxycarbonyloctadec-4-enoic acid
SMILESC=CCOC(=O)C(C=CCCCCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C22H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20(19-21(23)24)22(25)26-18-4-2/h4,16-17,20H,2-3,5-15,18-19H2,1H3,(H,23,24)
InChIKeyDMWGPSRZZMDCCZ-UHFFFAOYSA-N
XLogP6.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-hexadecoxycarbonylpentadec-4-enoic acid
CID 165047726
3-hexadecoxycarbonylhenicos-4-enoic acid
CID 57356208
3-octadecoxycarbonylundec-4-enoic acid
CID 173292153
3-propan-2-yloxycarbonylpentadec-4-enoic acid
CID 71371130
3-methoxycarbonyltridec-4-enoic acid
CID 166068846
3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid
CID 139940819
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
2-tetradec-1-enylbutanedioic acid
CID 3018655
azane;2-[(E)-dodec-1-enyl]butanedioic acid
CID 173459339
cerium;2-dodec-1-enylbutanedioic acid
CID 174928288
CID 162317914
CID 162317914

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoxycarbonyloctadec-4-enoic acid?
The IUPAC name of 3-prop-2-enoxycarbonyloctadec-4-enoic acid (CID 139715880) is 3-prop-2-enoxycarbonyloctadec-4-enoic acid.
What is the SMILES notation for 3-prop-2-enoxycarbonyloctadec-4-enoic acid?
The canonical SMILES for 3-prop-2-enoxycarbonyloctadec-4-enoic acid is C=CCOC(=O)C(C=CCCCCCCCCCCCCC)CC(=O)O.
What is the InChIKey of 3-prop-2-enoxycarbonyloctadec-4-enoic acid?
The InChIKey is DMWGPSRZZMDCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20(19-21(23)24)22(25)26-18-4-2/h4,16-17,20H,2-3,5-15,18-19H2,1H3,(H,23,24).
What are the key properties of 3-prop-2-enoxycarbonyloctadec-4-enoic acid?
3-prop-2-enoxycarbonyloctadec-4-enoic acid has a molecular weight of 366.54 g/mol, XLogP of 6.06, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoxycarbonyloctadec-4-enoic acid is sourced from PubChem (CID 139715880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).