3-(7-methyloctoxycarbonyl)oxirane-2-carboxylic acid

C13H22O5 — CID 175426399

IUPAC3-(7-methyloctoxycarbonyl)oxirane-2-carboxylic acid
SMILESCC(C)CCCCCCOC(=O)C1OC1C(=O)O
InChIInChI=1S/C13H22O5/c1-9(2)7-5-3-4-6-8-17-13(16)11-10(18-11)12(14)15/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyBVQHFQJTWHYGKJ-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.99
Rot. Bonds9

About 3-(7-methyloctoxycarbonyl)oxirane-2-carboxylic acid

3-(7-methyloctoxycarbonyl)oxirane-2-carboxylic acid (PubChem CID 175426399) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-(7-methyloctoxycarbonyl)oxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-(7-methyloctoxycarbonyl)oxirane-2-carboxylic acid
PubChem CID175426399
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name3-(7-methyloctoxycarbonyl)oxirane-2-carboxylic acid
SMILESCC(C)CCCCCCOC(=O)C1OC1C(=O)O
InChIInChI=1S/C13H22O5/c1-9(2)7-5-3-4-6-8-17-13(16)11-10(18-11)12(14)15/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyBVQHFQJTWHYGKJ-UHFFFAOYSA-N
XLogP1.99
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-(7-methyloctoxycarbonyl)oxirane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984685
2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444148
1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 91005535
2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473603
6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471280
ethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 174499300
6-(9-methyldecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473448
bis(8-methylnonyl) carbonate
CID 23302119
bis(14-methylpentadecyl) oxalate
CID 88541014
1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91227939
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 11524680
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyloctoxycarbonyl)oxirane-2-carboxylic acid?
The IUPAC name of 3-(7-methyloctoxycarbonyl)oxirane-2-carboxylic acid (CID 175426399) is 3-(7-methyloctoxycarbonyl)oxirane-2-carboxylic acid.
What is the SMILES notation for 3-(7-methyloctoxycarbonyl)oxirane-2-carboxylic acid?
The canonical SMILES for 3-(7-methyloctoxycarbonyl)oxirane-2-carboxylic acid is CC(C)CCCCCCOC(=O)C1OC1C(=O)O.
What is the InChIKey of 3-(7-methyloctoxycarbonyl)oxirane-2-carboxylic acid?
The InChIKey is BVQHFQJTWHYGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-9(2)7-5-3-4-6-8-17-13(16)11-10(18-11)12(14)15/h9-11H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-(7-methyloctoxycarbonyl)oxirane-2-carboxylic acid?
3-(7-methyloctoxycarbonyl)oxirane-2-carboxylic acid has a molecular weight of 258.31 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyloctoxycarbonyl)oxirane-2-carboxylic acid is sourced from PubChem (CID 175426399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).