30-icos-13-enoyloxytriacontanoic acid

C50H96O4 — CID 166098023

IUPAC30-icos-13-enoyloxytriacontanoic acid
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C50H96O4/c1-2-3-4-5-6-7-8-9-10-22-26-29-32-35-38-41-44-47-50(53)54-48-45-42-39-36-33-30-27-24-21-19-17-15-13-11-12-14-16-18-20-23-25-28-31-34-37-40-43-46-49(51)52/h7-8H,2-6,9-48H2,1H3,(H,51,52)
InChIKeyRSNHXFRBFLPNPE-UHFFFAOYSA-N
MW761.31 g/mol
LogP17.35
Rot. Bonds47

About 30-icos-13-enoyloxytriacontanoic acid

30-icos-13-enoyloxytriacontanoic acid (PubChem CID 166098023) has the molecular formula C50H96O4 and a molecular weight of 761.31 g/mol. Its IUPAC name is 30-icos-13-enoyloxytriacontanoic acid.

Molecular Properties

Compound Name30-icos-13-enoyloxytriacontanoic acid
PubChem CID166098023
Molecular FormulaC50H96O4
Molecular Weight761.31 g/mol
Exact Mass760.73
IUPAC Name30-icos-13-enoyloxytriacontanoic acid
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C50H96O4/c1-2-3-4-5-6-7-8-9-10-22-26-29-32-35-38-41-44-47-50(53)54-48-45-42-39-36-33-30-27-24-21-19-17-15-13-11-12-14-16-18-20-23-25-28-31-34-37-40-43-46-49(51)52/h7-8H,2-6,9-48H2,1H3,(H,51,52)
InChIKeyRSNHXFRBFLPNPE-UHFFFAOYSA-N
XLogP17.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds47
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.31
LogP ≤ 517.35
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

17-docos-13-enoyloxyheptadecanoic acid
CID 166098020
27-tetracos-15-enoyloxyheptacosanoic acid
CID 166098088
27-octadec-9-enoyloxyheptacosanoic acid
CID 54307945
12-icos-13-enoyloxydodecanoic acid
CID 166098152
10-octadec-9-enoxy-10-oxodecanoic acid
CID 162351314
33-icos-13-enoyloxytritriacontanoic acid
CID 166098133
15-[(Z)-nonadec-10-enoyl]oxypentadecanoic acid
CID 171117672
dioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid)
CID 157244345
(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate
CID 88508616
38-icos-13-enoyloxyoctatriacontanoic acid
CID 166097610
28-icos-13-enoyloxyoctacosanoic acid
CID 166098257
19-icos-11-enoyloxynonadecanoic acid
CID 170564328

Frequently Asked Questions

What is the IUPAC name of 30-icos-13-enoyloxytriacontanoic acid?
The IUPAC name of 30-icos-13-enoyloxytriacontanoic acid (CID 166098023) is 30-icos-13-enoyloxytriacontanoic acid.
What is the SMILES notation for 30-icos-13-enoyloxytriacontanoic acid?
The canonical SMILES for 30-icos-13-enoyloxytriacontanoic acid is CCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 30-icos-13-enoyloxytriacontanoic acid?
The InChIKey is RSNHXFRBFLPNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H96O4/c1-2-3-4-5-6-7-8-9-10-22-26-29-32-35-38-41-44-47-50(53)54-48-45-42-39-36-33-30-27-24-21-19-17-15-13-11-12-14-16-18-20-23-25-28-31-34-37-40-43-46-49(51)52/h7-8H,2-6,9-48H2,1H3,(H,51,52).
What are the key properties of 30-icos-13-enoyloxytriacontanoic acid?
30-icos-13-enoyloxytriacontanoic acid has a molecular weight of 761.31 g/mol, XLogP of 17.35, 47 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 30-icos-13-enoyloxytriacontanoic acid is sourced from PubChem (CID 166098023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).