[6-(cyclohexen-1-ylmethyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate

C15H22O3 — CID 14802795

IUPAC[6-(cyclohexen-1-ylmethyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)OC1C=CC(CC2=CCCCC2)OC1C
InChIInChI=1S/C15H22O3/c1-11-15(18-12(2)16)9-8-14(17-11)10-13-6-4-3-5-7-13/h6,8-9,11,14-15H,3-5,7,10H2,1-2H3
InChIKeyQKORUGGRDCXWKX-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.15
Rot. Bonds3

About [6-(cyclohexen-1-ylmethyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate

[6-(cyclohexen-1-ylmethyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 14802795) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is [6-(cyclohexen-1-ylmethyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[6-(cyclohexen-1-ylmethyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID14802795
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name[6-(cyclohexen-1-ylmethyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)OC1C=CC(CC2=CCCCC2)OC1C
InChIInChI=1S/C15H22O3/c1-11-15(18-12(2)16)9-8-14(17-11)10-13-6-4-3-5-7-13/h6,8-9,11,14-15H,3-5,7,10H2,1-2H3
InChIKeyQKORUGGRDCXWKX-UHFFFAOYSA-N
XLogP3.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [6-(cyclohexen-1-ylmethyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [6-(cyclohexen-1-ylmethyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate (CID 14802795) is [6-(cyclohexen-1-ylmethyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [6-(cyclohexen-1-ylmethyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [6-(cyclohexen-1-ylmethyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate is CC(=O)OC1C=CC(CC2=CCCCC2)OC1C.
What is the InChIKey of [6-(cyclohexen-1-ylmethyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is QKORUGGRDCXWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-11-15(18-12(2)16)9-8-14(17-11)10-13-6-4-3-5-7-13/h6,8-9,11,14-15H,3-5,7,10H2,1-2H3.
What are the key properties of [6-(cyclohexen-1-ylmethyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
[6-(cyclohexen-1-ylmethyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 250.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(cyclohexen-1-ylmethyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 14802795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).