(4-methyl-5-propan-2-yl-2-prop-2-enyloxolan-3-yl) acetate

C13H22O3 — CID 118375039

IUPAC(4-methyl-5-propan-2-yl-2-prop-2-enyloxolan-3-yl) acetate
SMILESC=CCC1OC(C(C)C)C(C)C1OC(C)=O
InChIInChI=1S/C13H22O3/c1-6-7-11-13(15-10(5)14)9(4)12(16-11)8(2)3/h6,8-9,11-13H,1,7H2,2-5H3
InChIKeyFHBZOIYCJZTNEJ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.55
Rot. Bonds4

About (4-methyl-5-propan-2-yl-2-prop-2-enyloxolan-3-yl) acetate

(4-methyl-5-propan-2-yl-2-prop-2-enyloxolan-3-yl) acetate (PubChem CID 118375039) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (4-methyl-5-propan-2-yl-2-prop-2-enyloxolan-3-yl) acetate.

Molecular Properties

Compound Name(4-methyl-5-propan-2-yl-2-prop-2-enyloxolan-3-yl) acetate
PubChem CID118375039
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(4-methyl-5-propan-2-yl-2-prop-2-enyloxolan-3-yl) acetate
SMILESC=CCC1OC(C(C)C)C(C)C1OC(C)=O
InChIInChI=1S/C13H22O3/c1-6-7-11-13(15-10(5)14)9(4)12(16-11)8(2)3/h6,8-9,11-13H,1,7H2,2-5H3
InChIKeyFHBZOIYCJZTNEJ-UHFFFAOYSA-N
XLogP2.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S)-4-fluoro-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-yl] acetate
CID 176612949
[(2R,3R,4S,5S)-4-ethenyl-4-fluoro-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate
CID 176613165
2-Ethyl-4-methoxy-3-methyl-5-prop-2-enyloxolane
CID 18716210
[(3S,4S,5R)-5-[(2S)-but-3-en-2-yl]-5-ethyl-4-methoxy-3,4-dihydro-2H-furan-2-id-3-yl] acetate;uranium
CID 58049048
(3S)-2-ethyl-4-methoxy-3-methyl-5-prop-2-enyloxolane
CID 59883477
[(2R,3S,4R,5S,6R)-3-acetyloxy-4,5-dimethyl-6-prop-2-enyloxan-2-yl]methyl acetate
CID 90365470
[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-prop-2-enyloxan-3-yl] acetate
CID 90365492
(4-Ethenyl-5-ethyl-2-methyloxolan-3-yl) acetate
CID 90717485
3-Methoxy-2-methyl-5-propan-2-yl-2-prop-2-enyloxolane
CID 91462396
[(1S,5R)-5-methyl-2-undec-1-en-6-yloxycycloheptyl] acetate
CID 117718707
[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-3-methyl-6-prop-2-enyloxan-4-yl] acetate
CID 117850172
(5-Ethyl-4-methyl-2-prop-2-enyloxolan-3-yl) acetate
CID 118375028

Frequently Asked Questions

What is the IUPAC name of (4-methyl-5-propan-2-yl-2-prop-2-enyloxolan-3-yl) acetate?
The IUPAC name of (4-methyl-5-propan-2-yl-2-prop-2-enyloxolan-3-yl) acetate (CID 118375039) is (4-methyl-5-propan-2-yl-2-prop-2-enyloxolan-3-yl) acetate.
What is the SMILES notation for (4-methyl-5-propan-2-yl-2-prop-2-enyloxolan-3-yl) acetate?
The canonical SMILES for (4-methyl-5-propan-2-yl-2-prop-2-enyloxolan-3-yl) acetate is C=CCC1OC(C(C)C)C(C)C1OC(C)=O.
What is the InChIKey of (4-methyl-5-propan-2-yl-2-prop-2-enyloxolan-3-yl) acetate?
The InChIKey is FHBZOIYCJZTNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-7-11-13(15-10(5)14)9(4)12(16-11)8(2)3/h6,8-9,11-13H,1,7H2,2-5H3.
What are the key properties of (4-methyl-5-propan-2-yl-2-prop-2-enyloxolan-3-yl) acetate?
(4-methyl-5-propan-2-yl-2-prop-2-enyloxolan-3-yl) acetate has a molecular weight of 226.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-propan-2-yl-2-prop-2-enyloxolan-3-yl) acetate is sourced from PubChem (CID 118375039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).