3-octadecoxycarbonylundec-4-enoic acid

C30H56O4 — CID 173292153

IUPAC3-octadecoxycarbonylundec-4-enoic acid
SMILESCCCCCCC=CC(CC(=O)O)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C30H56O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-34-30(33)28(27-29(31)32)25-23-21-10-8-6-4-2/h23,25,28H,3-22,24,26-27H2,1-2H3,(H,31,32)
InChIKeyYCVFSSOAPIEZNJ-UHFFFAOYSA-N
MW480.77 g/mol
LogP9.41
Rot. Bonds26

About 3-octadecoxycarbonylundec-4-enoic acid

3-octadecoxycarbonylundec-4-enoic acid (PubChem CID 173292153) has the molecular formula C30H56O4 and a molecular weight of 480.77 g/mol. Its IUPAC name is 3-octadecoxycarbonylundec-4-enoic acid.

Molecular Properties

Compound Name3-octadecoxycarbonylundec-4-enoic acid
PubChem CID173292153
Molecular FormulaC30H56O4
Molecular Weight480.77 g/mol
Exact Mass480.42
IUPAC Name3-octadecoxycarbonylundec-4-enoic acid
SMILESCCCCCCC=CC(CC(=O)O)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C30H56O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-34-30(33)28(27-29(31)32)25-23-21-10-8-6-4-2/h23,25,28H,3-22,24,26-27H2,1-2H3,(H,31,32)
InChIKeyYCVFSSOAPIEZNJ-UHFFFAOYSA-N
XLogP9.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 59.41
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-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid
CID 139940819
3-tetradecoxycarbonylpentadec-4-enoate
CID 71328748
3-[2-(diethylamino)ethoxycarbonyl]pentadec-4-enoic acid
CID 53436741
3-methoxycarbonyltridec-4-enoic acid
CID 166068846
3-prop-2-enoxycarbonyloctadec-4-enoic acid
CID 139715880
3-propan-2-yloxycarbonylpentadec-4-enoic acid
CID 71371130
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

Frequently Asked Questions

What is the IUPAC name of 3-octadecoxycarbonylundec-4-enoic acid?
The IUPAC name of 3-octadecoxycarbonylundec-4-enoic acid (CID 173292153) is 3-octadecoxycarbonylundec-4-enoic acid.
What is the SMILES notation for 3-octadecoxycarbonylundec-4-enoic acid?
The canonical SMILES for 3-octadecoxycarbonylundec-4-enoic acid is CCCCCCC=CC(CC(=O)O)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-octadecoxycarbonylundec-4-enoic acid?
The InChIKey is YCVFSSOAPIEZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-34-30(33)28(27-29(31)32)25-23-21-10-8-6-4-2/h23,25,28H,3-22,24,26-27H2,1-2H3,(H,31,32).
What are the key properties of 3-octadecoxycarbonylundec-4-enoic acid?
3-octadecoxycarbonylundec-4-enoic acid has a molecular weight of 480.77 g/mol, XLogP of 9.41, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecoxycarbonylundec-4-enoic acid is sourced from PubChem (CID 173292153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).