2-formyloxy-2-methoxycarbonyloctadecanoic acid

C21H38O6 — CID 21437764

IUPAC2-formyloxy-2-methoxycarbonyloctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(OC=O)(C(=O)O)C(=O)OC
InChIInChI=1S/C21H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(19(23)24,27-18-22)20(25)26-2/h18H,3-17H2,1-2H3,(H,23,24)
InChIKeyCPNZYXDZLZABFE-UHFFFAOYSA-N
MW386.53 g/mol
LogP5.03
Rot. Bonds19

About 2-formyloxy-2-methoxycarbonyloctadecanoic acid

2-formyloxy-2-methoxycarbonyloctadecanoic acid (PubChem CID 21437764) has the molecular formula C21H38O6 and a molecular weight of 386.53 g/mol. Its IUPAC name is 2-formyloxy-2-methoxycarbonyloctadecanoic acid.

Molecular Properties

Compound Name2-formyloxy-2-methoxycarbonyloctadecanoic acid
PubChem CID21437764
Molecular FormulaC21H38O6
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Name2-formyloxy-2-methoxycarbonyloctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(OC=O)(C(=O)O)C(=O)OC
InChIInChI=1S/C21H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(19(23)24,27-18-22)20(25)26-2/h18H,3-17H2,1-2H3,(H,23,24)
InChIKeyCPNZYXDZLZABFE-UHFFFAOYSA-N
XLogP5.03
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-formyloxy-2-methoxycarbonyloctadecanoic acid?
The IUPAC name of 2-formyloxy-2-methoxycarbonyloctadecanoic acid (CID 21437764) is 2-formyloxy-2-methoxycarbonyloctadecanoic acid.
What is the SMILES notation for 2-formyloxy-2-methoxycarbonyloctadecanoic acid?
The canonical SMILES for 2-formyloxy-2-methoxycarbonyloctadecanoic acid is CCCCCCCCCCCCCCCCC(OC=O)(C(=O)O)C(=O)OC.
What is the InChIKey of 2-formyloxy-2-methoxycarbonyloctadecanoic acid?
The InChIKey is CPNZYXDZLZABFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(19(23)24,27-18-22)20(25)26-2/h18H,3-17H2,1-2H3,(H,23,24).
What are the key properties of 2-formyloxy-2-methoxycarbonyloctadecanoic acid?
2-formyloxy-2-methoxycarbonyloctadecanoic acid has a molecular weight of 386.53 g/mol, XLogP of 5.03, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyloxy-2-methoxycarbonyloctadecanoic acid is sourced from PubChem (CID 21437764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).