[3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] cyclohex-3-ene-1-carboxylate

C17H26O4 — CID 66596127

IUPAC[3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] cyclohex-3-ene-1-carboxylate
SMILESCC(C)CC(OC(=O)C1CC=CCC1)C1CC(C)C(=O)O1
InChIInChI=1S/C17H26O4/c1-11(2)9-14(15-10-12(3)16(18)20-15)21-17(19)13-7-5-4-6-8-13/h4-5,11-15H,6-10H2,1-3H3
InChIKeyYOEZLDDNFHYFFH-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.25
Rot. Bonds5

About [3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] cyclohex-3-ene-1-carboxylate

[3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] cyclohex-3-ene-1-carboxylate (PubChem CID 66596127) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is [3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] cyclohex-3-ene-1-carboxylate
PubChem CID66596127
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name[3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] cyclohex-3-ene-1-carboxylate
SMILESCC(C)CC(OC(=O)C1CC=CCC1)C1CC(C)C(=O)O1
InChIInChI=1S/C17H26O4/c1-11(2)9-14(15-10-12(3)16(18)20-15)21-17(19)13-7-5-4-6-8-13/h4-5,11-15H,6-10H2,1-3H3
InChIKeyYOEZLDDNFHYFFH-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.25
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 [3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] cyclohex-3-ene-1-carboxylate?
The IUPAC name of [3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] cyclohex-3-ene-1-carboxylate (CID 66596127) is [3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] cyclohex-3-ene-1-carboxylate is CC(C)CC(OC(=O)C1CC=CCC1)C1CC(C)C(=O)O1.
What is the InChIKey of [3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] cyclohex-3-ene-1-carboxylate?
The InChIKey is YOEZLDDNFHYFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-11(2)9-14(15-10-12(3)16(18)20-15)21-17(19)13-7-5-4-6-8-13/h4-5,11-15H,6-10H2,1-3H3.
What are the key properties of [3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] cyclohex-3-ene-1-carboxylate?
[3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] cyclohex-3-ene-1-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 66596127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).