3-(4-chloro-3,6-dihydro-2H-pyran-6-yl)propyl acetate

C10H15ClO3 — CID 134964318

IUPAC3-(4-chloro-3,6-dihydro-2H-pyran-6-yl)propyl acetate
SMILESCC(=O)OCCCC1C=C(Cl)CCO1
InChIInChI=1S/C10H15ClO3/c1-8(12)13-5-2-3-10-7-9(11)4-6-14-10/h7,10H,2-6H2,1H3
InChIKeyYRCRTQMLOUWMNG-UHFFFAOYSA-N
MW218.68 g/mol
LogP2.24
Rot. Bonds4

About 3-(4-chloro-3,6-dihydro-2H-pyran-6-yl)propyl acetate

3-(4-chloro-3,6-dihydro-2H-pyran-6-yl)propyl acetate (PubChem CID 134964318) has the molecular formula C10H15ClO3 and a molecular weight of 218.68 g/mol. Its IUPAC name is 3-(4-chloro-3,6-dihydro-2H-pyran-6-yl)propyl acetate.

Molecular Properties

Compound Name3-(4-chloro-3,6-dihydro-2H-pyran-6-yl)propyl acetate
PubChem CID134964318
Molecular FormulaC10H15ClO3
Molecular Weight218.68 g/mol
Exact Mass218.07
IUPAC Name3-(4-chloro-3,6-dihydro-2H-pyran-6-yl)propyl acetate
SMILESCC(=O)OCCCC1C=C(Cl)CCO1
InChIInChI=1S/C10H15ClO3/c1-8(12)13-5-2-3-10-7-9(11)4-6-14-10/h7,10H,2-6H2,1H3
InChIKeyYRCRTQMLOUWMNG-UHFFFAOYSA-N
XLogP2.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-1-Acetoxy-4-chloro-2-cyclohexene
CID 11137633
cis-3-Acetoxy-6-chlorocyclohexene
CID 12936434
(4-Chlorocyclohex-2-en-1-yl) acetate
CID 12936435
[(1R,4R)-4-methoxycyclohex-2-en-1-yl] acetate
CID 13548991
[(1S,4R)-4-methoxycyclohex-2-en-1-yl] acetate
CID 134900418
2-[(Z)-3-chlorobut-2-en-2-yl]-3-methyl-2,5-dihydropyran-6-one
CID 139232540
2-[(E)-3-chlorobut-2-en-2-yl]-3-methyl-2,5-dihydropyran-6-one
CID 139232541
(4-Methoxycyclohex-2-en-1-yl) acetate
CID 13548989
[(1R)-4-chlorocyclohex-2-en-1-yl] acetate
CID 142254290
[(1S,4S)-4-chlorocyclohex-2-en-1-yl] acetate
CID 10654834
[(1R,4R)-4-chlorocyclohex-2-en-1-yl] acetate
CID 10821132
[(1R,5R,6S)-5,6-diacetyloxy-3-chlorocyclohex-3-en-1-yl] acetate
CID 121015416

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,6-dihydro-2H-pyran-6-yl)propyl acetate?
The IUPAC name of 3-(4-chloro-3,6-dihydro-2H-pyran-6-yl)propyl acetate (CID 134964318) is 3-(4-chloro-3,6-dihydro-2H-pyran-6-yl)propyl acetate.
What is the SMILES notation for 3-(4-chloro-3,6-dihydro-2H-pyran-6-yl)propyl acetate?
The canonical SMILES for 3-(4-chloro-3,6-dihydro-2H-pyran-6-yl)propyl acetate is CC(=O)OCCCC1C=C(Cl)CCO1.
What is the InChIKey of 3-(4-chloro-3,6-dihydro-2H-pyran-6-yl)propyl acetate?
The InChIKey is YRCRTQMLOUWMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO3/c1-8(12)13-5-2-3-10-7-9(11)4-6-14-10/h7,10H,2-6H2,1H3.
What are the key properties of 3-(4-chloro-3,6-dihydro-2H-pyran-6-yl)propyl acetate?
3-(4-chloro-3,6-dihydro-2H-pyran-6-yl)propyl acetate has a molecular weight of 218.68 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,6-dihydro-2H-pyran-6-yl)propyl acetate is sourced from PubChem (CID 134964318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).