methyl 2-[(2R,5S,6S)-5-methyl-6-penta-2,4-dien-2-yloxan-2-yl]acetate

C14H22O3 — CID 123903616

IUPACmethyl 2-[(2R,5S,6S)-5-methyl-6-penta-2,4-dien-2-yloxan-2-yl]acetate
SMILESC=CC=C(C)[C@H]1O[C@@H](CC(=O)OC)CC[C@@H]1C
InChIInChI=1S/C14H22O3/c1-5-6-10(2)14-11(3)7-8-12(17-14)9-13(15)16-4/h5-6,11-12,14H,1,7-9H2,2-4H3/t11-,12+,14+/m0/s1
InChIKeyXPSRBSSPHJXMDQ-OUCADQQQSA-N
MW238.33 g/mol
LogP2.87
Rot. Bonds4

About methyl 2-[(2R,5S,6S)-5-methyl-6-penta-2,4-dien-2-yloxan-2-yl]acetate

methyl 2-[(2R,5S,6S)-5-methyl-6-penta-2,4-dien-2-yloxan-2-yl]acetate (PubChem CID 123903616) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 2-[(2R,5S,6S)-5-methyl-6-penta-2,4-dien-2-yloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,5S,6S)-5-methyl-6-penta-2,4-dien-2-yloxan-2-yl]acetate
PubChem CID123903616
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl 2-[(2R,5S,6S)-5-methyl-6-penta-2,4-dien-2-yloxan-2-yl]acetate
SMILESC=CC=C(C)[C@H]1O[C@@H](CC(=O)OC)CC[C@@H]1C
InChIInChI=1S/C14H22O3/c1-5-6-10(2)14-11(3)7-8-12(17-14)9-13(15)16-4/h5-6,11-12,14H,1,7-9H2,2-4H3/t11-,12+,14+/m0/s1
InChIKeyXPSRBSSPHJXMDQ-OUCADQQQSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5S,6S)-5-methyl-6-penta-2,4-dien-2-yloxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,5S,6S)-5-methyl-6-penta-2,4-dien-2-yloxan-2-yl]acetate (CID 123903616) is methyl 2-[(2R,5S,6S)-5-methyl-6-penta-2,4-dien-2-yloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,5S,6S)-5-methyl-6-penta-2,4-dien-2-yloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,5S,6S)-5-methyl-6-penta-2,4-dien-2-yloxan-2-yl]acetate is C=CC=C(C)[C@H]1O[C@@H](CC(=O)OC)CC[C@@H]1C.
What is the InChIKey of methyl 2-[(2R,5S,6S)-5-methyl-6-penta-2,4-dien-2-yloxan-2-yl]acetate?
The InChIKey is XPSRBSSPHJXMDQ-OUCADQQQSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-6-10(2)14-11(3)7-8-12(17-14)9-13(15)16-4/h5-6,11-12,14H,1,7-9H2,2-4H3/t11-,12+,14+/m0/s1.
What are the key properties of methyl 2-[(2R,5S,6S)-5-methyl-6-penta-2,4-dien-2-yloxan-2-yl]acetate?
methyl 2-[(2R,5S,6S)-5-methyl-6-penta-2,4-dien-2-yloxan-2-yl]acetate has a molecular weight of 238.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,5S,6S)-5-methyl-6-penta-2,4-dien-2-yloxan-2-yl]acetate is sourced from PubChem (CID 123903616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).