methyl 1-[[(3R)-3-ethyl-4-methylpentanoyl]oxymethyl]cyclopent-3-ene-1-carboxylate

C16H26O4 — CID 154876591

IUPACmethyl 1-[[(3R)-3-ethyl-4-methylpentanoyl]oxymethyl]cyclopent-3-ene-1-carboxylate
SMILESCCC(CC(=O)OCC1(C(=O)OC)CC=CC1)C(C)C
InChIInChI=1S/C16H26O4/c1-5-13(12(2)3)10-14(17)20-11-16(15(18)19-4)8-6-7-9-16/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyITGKJDZWNCZAAL-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.11
Rot. Bonds7

About methyl 1-[[(3R)-3-ethyl-4-methylpentanoyl]oxymethyl]cyclopent-3-ene-1-carboxylate

methyl 1-[[(3R)-3-ethyl-4-methylpentanoyl]oxymethyl]cyclopent-3-ene-1-carboxylate (PubChem CID 154876591) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl 1-[[(3R)-3-ethyl-4-methylpentanoyl]oxymethyl]cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(3R)-3-ethyl-4-methylpentanoyl]oxymethyl]cyclopent-3-ene-1-carboxylate
PubChem CID154876591
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl 1-[[(3R)-3-ethyl-4-methylpentanoyl]oxymethyl]cyclopent-3-ene-1-carboxylate
SMILESCCC(CC(=O)OCC1(C(=O)OC)CC=CC1)C(C)C
InChIInChI=1S/C16H26O4/c1-5-13(12(2)3)10-14(17)20-11-16(15(18)19-4)8-6-7-9-16/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyITGKJDZWNCZAAL-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(3R)-3-ethyl-4-methylpentanoyl]oxymethyl]cyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl 1-[[(3R)-3-ethyl-4-methylpentanoyl]oxymethyl]cyclopent-3-ene-1-carboxylate (CID 154876591) is methyl 1-[[(3R)-3-ethyl-4-methylpentanoyl]oxymethyl]cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1-[[(3R)-3-ethyl-4-methylpentanoyl]oxymethyl]cyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl 1-[[(3R)-3-ethyl-4-methylpentanoyl]oxymethyl]cyclopent-3-ene-1-carboxylate is CCC(CC(=O)OCC1(C(=O)OC)CC=CC1)C(C)C.
What is the InChIKey of methyl 1-[[(3R)-3-ethyl-4-methylpentanoyl]oxymethyl]cyclopent-3-ene-1-carboxylate?
The InChIKey is ITGKJDZWNCZAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-5-13(12(2)3)10-14(17)20-11-16(15(18)19-4)8-6-7-9-16/h6-7,12-13H,5,8-11H2,1-4H3.
What are the key properties of methyl 1-[[(3R)-3-ethyl-4-methylpentanoyl]oxymethyl]cyclopent-3-ene-1-carboxylate?
methyl 1-[[(3R)-3-ethyl-4-methylpentanoyl]oxymethyl]cyclopent-3-ene-1-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(3R)-3-ethyl-4-methylpentanoyl]oxymethyl]cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 154876591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).