[(E)-2-methyl-3-(4-methyl-3,6-dihydro-2H-pyran-6-yl)prop-2-enyl] acetate

C12H18O3 — CID 20568294

IUPAC[(E)-2-methyl-3-(4-methyl-3,6-dihydro-2H-pyran-6-yl)prop-2-enyl] acetate
SMILESCC(=O)OC/C(C)=C/C1C=C(C)CCO1
InChIInChI=1S/C12H18O3/c1-9-4-5-14-12(6-9)7-10(2)8-15-11(3)13/h6-7,12H,4-5,8H2,1-3H3/b10-7+
InChIKeyDUVZPYACLDEHJA-JXMROGBWSA-N
MW210.27 g/mol
LogP2.23
Rot. Bonds3

About [(E)-2-methyl-3-(4-methyl-3,6-dihydro-2H-pyran-6-yl)prop-2-enyl] acetate

[(E)-2-methyl-3-(4-methyl-3,6-dihydro-2H-pyran-6-yl)prop-2-enyl] acetate (PubChem CID 20568294) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(E)-2-methyl-3-(4-methyl-3,6-dihydro-2H-pyran-6-yl)prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-methyl-3-(4-methyl-3,6-dihydro-2H-pyran-6-yl)prop-2-enyl] acetate
PubChem CID20568294
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(E)-2-methyl-3-(4-methyl-3,6-dihydro-2H-pyran-6-yl)prop-2-enyl] acetate
SMILESCC(=O)OC/C(C)=C/C1C=C(C)CCO1
InChIInChI=1S/C12H18O3/c1-9-4-5-14-12(6-9)7-10(2)8-15-11(3)13/h6-7,12H,4-5,8H2,1-3H3/b10-7+
InChIKeyDUVZPYACLDEHJA-JXMROGBWSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.23
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

Geranyl Acetate
CID 1549026
Neryl acetate
CID 1549025
4,8-Dimethyl-3,7-nonadien-2-ol acetate
CID 5365819
3,7-Dimethylocta-2,6-dienyl acetate
CID 7780
2,3-Anhydromevalonic acid
CID 557445
2-Butenoic acid, 3-methyl-, 3-methyl-3-buten-1-yl ester
CID 166366
Artemisyl acetate
CID 524254
2-Hexen-1-ol, 3-methyl-, 1-acetate
CID 22342475
[(6E)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-yl] acetate
CID 10730218
2-Penten-1-ol, 2-methyl-, acetate
CID 74606
2-Methylpent-2-en-1-yl acetate
CID 6365449
3-Methyl-2-pentenyl acetate
CID 6436886

Frequently Asked Questions

What is the IUPAC name of [(E)-2-methyl-3-(4-methyl-3,6-dihydro-2H-pyran-6-yl)prop-2-enyl] acetate?
The IUPAC name of [(E)-2-methyl-3-(4-methyl-3,6-dihydro-2H-pyran-6-yl)prop-2-enyl] acetate (CID 20568294) is [(E)-2-methyl-3-(4-methyl-3,6-dihydro-2H-pyran-6-yl)prop-2-enyl] acetate.
What is the SMILES notation for [(E)-2-methyl-3-(4-methyl-3,6-dihydro-2H-pyran-6-yl)prop-2-enyl] acetate?
The canonical SMILES for [(E)-2-methyl-3-(4-methyl-3,6-dihydro-2H-pyran-6-yl)prop-2-enyl] acetate is CC(=O)OC/C(C)=C/C1C=C(C)CCO1.
What is the InChIKey of [(E)-2-methyl-3-(4-methyl-3,6-dihydro-2H-pyran-6-yl)prop-2-enyl] acetate?
The InChIKey is DUVZPYACLDEHJA-JXMROGBWSA-N. The full InChI is InChI=1S/C12H18O3/c1-9-4-5-14-12(6-9)7-10(2)8-15-11(3)13/h6-7,12H,4-5,8H2,1-3H3/b10-7+.
What are the key properties of [(E)-2-methyl-3-(4-methyl-3,6-dihydro-2H-pyran-6-yl)prop-2-enyl] acetate?
[(E)-2-methyl-3-(4-methyl-3,6-dihydro-2H-pyran-6-yl)prop-2-enyl] acetate has a molecular weight of 210.27 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methyl-3-(4-methyl-3,6-dihydro-2H-pyran-6-yl)prop-2-enyl] acetate is sourced from PubChem (CID 20568294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).