9-(2-ethoxycarbonyloxiran-2-yl)-2-[(2-methylidenecyclopropyl)methyl]nonanoic acid

C19H30O5 — CID 58112221

IUPAC9-(2-ethoxycarbonyloxiran-2-yl)-2-[(2-methylidenecyclopropyl)methyl]nonanoic acid
SMILESC=C1CC1CC(CCCCCCCC1(C(=O)OCC)CO1)C(=O)O
InChIInChI=1S/C19H30O5/c1-3-23-18(22)19(13-24-19)10-8-6-4-5-7-9-15(17(20)21)12-16-11-14(16)2/h15-16H,2-13H2,1H3,(H,20,21)
InChIKeyJFAJNXZQJFJTBU-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.72
Rot. Bonds13

About 9-(2-ethoxycarbonyloxiran-2-yl)-2-[(2-methylidenecyclopropyl)methyl]nonanoic acid

9-(2-ethoxycarbonyloxiran-2-yl)-2-[(2-methylidenecyclopropyl)methyl]nonanoic acid (PubChem CID 58112221) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is 9-(2-ethoxycarbonyloxiran-2-yl)-2-[(2-methylidenecyclopropyl)methyl]nonanoic acid.

Molecular Properties

Compound Name9-(2-ethoxycarbonyloxiran-2-yl)-2-[(2-methylidenecyclopropyl)methyl]nonanoic acid
PubChem CID58112221
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name9-(2-ethoxycarbonyloxiran-2-yl)-2-[(2-methylidenecyclopropyl)methyl]nonanoic acid
SMILESC=C1CC1CC(CCCCCCCC1(C(=O)OCC)CO1)C(=O)O
InChIInChI=1S/C19H30O5/c1-3-23-18(22)19(13-24-19)10-8-6-4-5-7-9-15(17(20)21)12-16-11-14(16)2/h15-16H,2-13H2,1H3,(H,20,21)
InChIKeyJFAJNXZQJFJTBU-UHFFFAOYSA-N
XLogP3.72
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[8-[4-[2-formyl-3-(2-methylidenecyclopropyl)propoxy]phenoxy]octyl]oxirane-2-carboxylate
CID 58112232
ethyl 2-(6-cyclopropylhexyl)oxirane-2-carboxylate
CID 54536082
ethyl 2-(4,5-dibromotetradecyl)oxirane-2-carboxylate
CID 22753985
cyclopentane;ethyl 2-propyloxirane-2-carboxylate
CID 88748989
ethyl 2-[4-(2-cyclopentylethoxy)butyl]oxirane-2-carboxylate
CID 54126467
ethyl 2-(2,2-dichloroethyl)oxirane-2-carboxylate
CID 10987602
2-amino-3-[(1R)-2-methylidenecyclopropyl]propanoic acid
CID 175266856
ethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate
CID 12932111
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-[(tert-butylamino)methyl]oxirane-2-carboxylate
CID 10631903
butyl 2-(3-cyclopentyloxypropyl)oxirane-2-carboxylate
CID 54421936

Frequently Asked Questions

What is the IUPAC name of 9-(2-ethoxycarbonyloxiran-2-yl)-2-[(2-methylidenecyclopropyl)methyl]nonanoic acid?
The IUPAC name of 9-(2-ethoxycarbonyloxiran-2-yl)-2-[(2-methylidenecyclopropyl)methyl]nonanoic acid (CID 58112221) is 9-(2-ethoxycarbonyloxiran-2-yl)-2-[(2-methylidenecyclopropyl)methyl]nonanoic acid.
What is the SMILES notation for 9-(2-ethoxycarbonyloxiran-2-yl)-2-[(2-methylidenecyclopropyl)methyl]nonanoic acid?
The canonical SMILES for 9-(2-ethoxycarbonyloxiran-2-yl)-2-[(2-methylidenecyclopropyl)methyl]nonanoic acid is C=C1CC1CC(CCCCCCCC1(C(=O)OCC)CO1)C(=O)O.
What is the InChIKey of 9-(2-ethoxycarbonyloxiran-2-yl)-2-[(2-methylidenecyclopropyl)methyl]nonanoic acid?
The InChIKey is JFAJNXZQJFJTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-3-23-18(22)19(13-24-19)10-8-6-4-5-7-9-15(17(20)21)12-16-11-14(16)2/h15-16H,2-13H2,1H3,(H,20,21).
What are the key properties of 9-(2-ethoxycarbonyloxiran-2-yl)-2-[(2-methylidenecyclopropyl)methyl]nonanoic acid?
9-(2-ethoxycarbonyloxiran-2-yl)-2-[(2-methylidenecyclopropyl)methyl]nonanoic acid has a molecular weight of 338.44 g/mol, XLogP of 3.72, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-ethoxycarbonyloxiran-2-yl)-2-[(2-methylidenecyclopropyl)methyl]nonanoic acid is sourced from PubChem (CID 58112221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).