3-but-1-enoxycarbonylpentadec-4-enoate

C20H33O4- — CID 71335603

IUPAC3-but-1-enoxycarbonylpentadec-4-enoate
SMILESCCC=COC(=O)C(C=CCCCCCCCCCC)CC(=O)[O-]
InChIInChI=1S/C20H34O4/c1-3-5-7-8-9-10-11-12-13-14-15-18(17-19(21)22)20(23)24-16-6-4-2/h6,14-16,18H,3-5,7-13,17H2,1-2H3,(H,21,22)/p-1
InChIKeyYSYORUVVAWTBAJ-UHFFFAOYSA-M
MW337.48 g/mol
LogP4.30
Rot. Bonds15

About 3-but-1-enoxycarbonylpentadec-4-enoate

3-but-1-enoxycarbonylpentadec-4-enoate (PubChem CID 71335603) has the molecular formula C20H33O4- and a molecular weight of 337.48 g/mol. Its IUPAC name is 3-but-1-enoxycarbonylpentadec-4-enoate.

Molecular Properties

Compound Name3-but-1-enoxycarbonylpentadec-4-enoate
PubChem CID71335603
Molecular FormulaC20H33O4-
Molecular Weight337.48 g/mol
Exact Mass337.24
IUPAC Name3-but-1-enoxycarbonylpentadec-4-enoate
SMILESCCC=COC(=O)C(C=CCCCCCCCCCC)CC(=O)[O-]
InChIInChI=1S/C20H34O4/c1-3-5-7-8-9-10-11-12-13-14-15-18(17-19(21)22)20(23)24-16-6-4-2/h6,14-16,18H,3-5,7-13,17H2,1-2H3,(H,21,22)/p-1
InChIKeyYSYORUVVAWTBAJ-UHFFFAOYSA-M
XLogP4.30
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-tetradecoxycarbonylpentadec-4-enoate
CID 71328748
dipotassium;2-[(E)-oct-1-enyl]butanedioate
CID 21116975
dipotassium;2-[(E)-octadec-1-enyl]butanedioate
CID 23499725
dimethyl 2-oct-1-enylbutanedioate
CID 57260825
3-methoxycarbonyltridec-4-enoic acid
CID 166068846
3-hexadecoxycarbonylhenicos-4-enoic acid
CID 57356208
3-hexadecoxycarbonylpentadec-4-enoic acid
CID 165047726
3-octadecoxycarbonylundec-4-enoic acid
CID 173292153
butanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate)
CID 174385274
3-propan-2-yloxycarbonylpentadec-4-enoic acid
CID 71371130
2-pentadec-1-enylbutanediamide
CID 140575926
[(E)-but-1-enyl] (Z)-octadec-9-enoate
CID 140786894

Frequently Asked Questions

What is the IUPAC name of 3-but-1-enoxycarbonylpentadec-4-enoate?
The IUPAC name of 3-but-1-enoxycarbonylpentadec-4-enoate (CID 71335603) is 3-but-1-enoxycarbonylpentadec-4-enoate.
What is the SMILES notation for 3-but-1-enoxycarbonylpentadec-4-enoate?
The canonical SMILES for 3-but-1-enoxycarbonylpentadec-4-enoate is CCC=COC(=O)C(C=CCCCCCCCCCC)CC(=O)[O-].
What is the InChIKey of 3-but-1-enoxycarbonylpentadec-4-enoate?
The InChIKey is YSYORUVVAWTBAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H34O4/c1-3-5-7-8-9-10-11-12-13-14-15-18(17-19(21)22)20(23)24-16-6-4-2/h6,14-16,18H,3-5,7-13,17H2,1-2H3,(H,21,22)/p-1.
What are the key properties of 3-but-1-enoxycarbonylpentadec-4-enoate?
3-but-1-enoxycarbonylpentadec-4-enoate has a molecular weight of 337.48 g/mol, XLogP of 4.30, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-enoxycarbonylpentadec-4-enoate is sourced from PubChem (CID 71335603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).