methyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate

C25H46O3 — CID 19956456

IUPACmethyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCC1(CC2(C(=O)OC)CO2)CC1
InChIInChI=1S/C25H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(19-20-24)21-25(22-28-25)23(26)27-2/h3-22H2,1-2H3
InChIKeyVPUUPWBLTIMOLS-UHFFFAOYSA-N
MW394.64 g/mol
LogP7.36
Rot. Bonds19

About methyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate

methyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate (PubChem CID 19956456) has the molecular formula C25H46O3 and a molecular weight of 394.64 g/mol. Its IUPAC name is methyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate
PubChem CID19956456
Molecular FormulaC25H46O3
Molecular Weight394.64 g/mol
Exact Mass394.34
IUPAC Namemethyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCC1(CC2(C(=O)OC)CO2)CC1
InChIInChI=1S/C25H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(19-20-24)21-25(22-28-25)23(26)27-2/h3-22H2,1-2H3
InChIKeyVPUUPWBLTIMOLS-UHFFFAOYSA-N
XLogP7.36
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-butyloxirane-2-carboxylate
CID 18471262
2-hexyloxirane-2-carboxylate
CID 18406129
2-(1-dodecylcyclopropyl)acetic acid
CID 21495392
S-methyl 2-tetradecyloxirane-2-carbothioate
CID 20511387
methyl (2S)-2-tetradecylthiirane-2-carboxylate
CID 129387696
methyl 8-(1-heptylcyclohexyl)octanoate
CID 118260042
3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid
CID 139787373
N-[(1-hexylcyclopropyl)methyl]-2-methoxyethanamine
CID 66026488
methyl 2-hexylpyrrolidine-2-carboxylate
CID 123305776
CID 11361528
CID 11361528
N-[(1-hexylcyclopropyl)methyl]propan-1-amine
CID 66026661
N-[(1-nonylcyclopropyl)methyl]propan-1-amine
CID 66025330

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate?
The IUPAC name of methyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate (CID 19956456) is methyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate.
What is the SMILES notation for methyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate?
The canonical SMILES for methyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate is CCCCCCCCCCCCCCCCCC1(CC2(C(=O)OC)CO2)CC1.
What is the InChIKey of methyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate?
The InChIKey is VPUUPWBLTIMOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(19-20-24)21-25(22-28-25)23(26)27-2/h3-22H2,1-2H3.
What are the key properties of methyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate?
methyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate has a molecular weight of 394.64 g/mol, XLogP of 7.36, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate is sourced from PubChem (CID 19956456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).