[5-(1-methoxyethyl)-4-methyl-2-prop-2-enyloxolan-3-yl] acetate

C13H22O4 — CID 118375033

IUPAC[5-(1-methoxyethyl)-4-methyl-2-prop-2-enyloxolan-3-yl] acetate
SMILESC=CCC1OC(C(C)OC)C(C)C1OC(C)=O
InChIInChI=1S/C13H22O4/c1-6-7-11-13(16-10(4)14)8(2)12(17-11)9(3)15-5/h6,8-9,11-13H,1,7H2,2-5H3
InChIKeyRKSYCMJMFNMBLV-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.93
Rot. Bonds5

About [5-(1-methoxyethyl)-4-methyl-2-prop-2-enyloxolan-3-yl] acetate

[5-(1-methoxyethyl)-4-methyl-2-prop-2-enyloxolan-3-yl] acetate (PubChem CID 118375033) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [5-(1-methoxyethyl)-4-methyl-2-prop-2-enyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[5-(1-methoxyethyl)-4-methyl-2-prop-2-enyloxolan-3-yl] acetate
PubChem CID118375033
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[5-(1-methoxyethyl)-4-methyl-2-prop-2-enyloxolan-3-yl] acetate
SMILESC=CCC1OC(C(C)OC)C(C)C1OC(C)=O
InChIInChI=1S/C13H22O4/c1-6-7-11-13(16-10(4)14)8(2)12(17-11)9(3)15-5/h6,8-9,11-13H,1,7H2,2-5H3
InChIKeyRKSYCMJMFNMBLV-UHFFFAOYSA-N
XLogP1.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 163410452
CID 163410452
CID 168266627
CID 168266627
CID 134830803
CID 134830803
CID 134830825
CID 134830825
CID 134874904
CID 134874904
CID 154715742
CID 154715742
CID 540053
CID 540053
CID 21597703
CID 21597703
CID 90251032
CID 90251032
CID 90365470
CID 90365470
CID 90365496
CID 90365496
CID 90717485
CID 90717485

Frequently Asked Questions

What is the IUPAC name of [5-(1-methoxyethyl)-4-methyl-2-prop-2-enyloxolan-3-yl] acetate?
The IUPAC name of [5-(1-methoxyethyl)-4-methyl-2-prop-2-enyloxolan-3-yl] acetate (CID 118375033) is [5-(1-methoxyethyl)-4-methyl-2-prop-2-enyloxolan-3-yl] acetate.
What is the SMILES notation for [5-(1-methoxyethyl)-4-methyl-2-prop-2-enyloxolan-3-yl] acetate?
The canonical SMILES for [5-(1-methoxyethyl)-4-methyl-2-prop-2-enyloxolan-3-yl] acetate is C=CCC1OC(C(C)OC)C(C)C1OC(C)=O.
What is the InChIKey of [5-(1-methoxyethyl)-4-methyl-2-prop-2-enyloxolan-3-yl] acetate?
The InChIKey is RKSYCMJMFNMBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-7-11-13(16-10(4)14)8(2)12(17-11)9(3)15-5/h6,8-9,11-13H,1,7H2,2-5H3.
What are the key properties of [5-(1-methoxyethyl)-4-methyl-2-prop-2-enyloxolan-3-yl] acetate?
[5-(1-methoxyethyl)-4-methyl-2-prop-2-enyloxolan-3-yl] acetate has a molecular weight of 242.31 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-methoxyethyl)-4-methyl-2-prop-2-enyloxolan-3-yl] acetate is sourced from PubChem (CID 118375033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).