3-propan-2-yloxycarbonylpentadec-4-enoic acid

C19H34O4 — CID 71371130

IUPAC3-propan-2-yloxycarbonylpentadec-4-enoic acid
SMILESCCCCCCCCCCC=CC(CC(=O)O)C(=O)OC(C)C
InChIInChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-17(15-18(20)21)19(22)23-16(2)3/h13-14,16-17H,4-12,15H2,1-3H3,(H,20,21)
InChIKeyHDEFEZKLOFBMPL-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.12
Rot. Bonds14

About 3-propan-2-yloxycarbonylpentadec-4-enoic acid

3-propan-2-yloxycarbonylpentadec-4-enoic acid (PubChem CID 71371130) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 3-propan-2-yloxycarbonylpentadec-4-enoic acid.

Molecular Properties

Compound Name3-propan-2-yloxycarbonylpentadec-4-enoic acid
PubChem CID71371130
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name3-propan-2-yloxycarbonylpentadec-4-enoic acid
SMILESCCCCCCCCCCC=CC(CC(=O)O)C(=O)OC(C)C
InChIInChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-17(15-18(20)21)19(22)23-16(2)3/h13-14,16-17H,4-12,15H2,1-3H3,(H,20,21)
InChIKeyHDEFEZKLOFBMPL-UHFFFAOYSA-N
XLogP5.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.12
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-methoxycarbonyltridec-4-enoic acid
CID 166068846
3-prop-2-enoxycarbonyloctadec-4-enoic acid
CID 139715880
3-hexadecoxycarbonylpentadec-4-enoic acid
CID 165047726
3-hexadecoxycarbonylhenicos-4-enoic acid
CID 57356208
3-octadecoxycarbonylundec-4-enoic acid
CID 173292153
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-tetradec-1-enylbutanedioic acid
CID 3018655
cerium;2-dodec-1-enylbutanedioic acid
CID 174928288
azane;2-[(E)-oct-1-enyl]butanedioic acid
CID 173422131
CID 162317914
CID 162317914
azane;2-[(E)-dodec-1-enyl]butanedioic acid
CID 173459339

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxycarbonylpentadec-4-enoic acid?
The IUPAC name of 3-propan-2-yloxycarbonylpentadec-4-enoic acid (CID 71371130) is 3-propan-2-yloxycarbonylpentadec-4-enoic acid.
What is the SMILES notation for 3-propan-2-yloxycarbonylpentadec-4-enoic acid?
The canonical SMILES for 3-propan-2-yloxycarbonylpentadec-4-enoic acid is CCCCCCCCCCC=CC(CC(=O)O)C(=O)OC(C)C.
What is the InChIKey of 3-propan-2-yloxycarbonylpentadec-4-enoic acid?
The InChIKey is HDEFEZKLOFBMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-17(15-18(20)21)19(22)23-16(2)3/h13-14,16-17H,4-12,15H2,1-3H3,(H,20,21).
What are the key properties of 3-propan-2-yloxycarbonylpentadec-4-enoic acid?
3-propan-2-yloxycarbonylpentadec-4-enoic acid has a molecular weight of 326.48 g/mol, XLogP of 5.12, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxycarbonylpentadec-4-enoic acid is sourced from PubChem (CID 71371130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).