(2S)-4-chloro-2-[(E)-1-chloroprop-1-en-2-yl]-5-methyl-2,3-dihydropyran-6-one

C9H10Cl2O2 — CID 154496385

IUPAC(2S)-4-chloro-2-[(E)-1-chloroprop-1-en-2-yl]-5-methyl-2,3-dihydropyran-6-one
SMILESCC1=C(Cl)C[C@@H](/C(C)=C/Cl)OC1=O
InChIInChI=1S/C9H10Cl2O2/c1-5(4-10)8-3-7(11)6(2)9(12)13-8/h4,8H,3H2,1-2H3/b5-4+/t8-/m0/s1
InChIKeyZLVMQAYISVAUPD-ZJELKQJVSA-N
MW221.08 g/mol
LogP2.96
Rot. Bonds1

About (2S)-4-chloro-2-[(E)-1-chloroprop-1-en-2-yl]-5-methyl-2,3-dihydropyran-6-one

(2S)-4-chloro-2-[(E)-1-chloroprop-1-en-2-yl]-5-methyl-2,3-dihydropyran-6-one (PubChem CID 154496385) has the molecular formula C9H10Cl2O2 and a molecular weight of 221.08 g/mol. Its IUPAC name is (2S)-4-chloro-2-[(E)-1-chloroprop-1-en-2-yl]-5-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-4-chloro-2-[(E)-1-chloroprop-1-en-2-yl]-5-methyl-2,3-dihydropyran-6-one
PubChem CID154496385
Molecular FormulaC9H10Cl2O2
Molecular Weight221.08 g/mol
Exact Mass220.01
IUPAC Name(2S)-4-chloro-2-[(E)-1-chloroprop-1-en-2-yl]-5-methyl-2,3-dihydropyran-6-one
SMILESCC1=C(Cl)C[C@@H](/C(C)=C/Cl)OC1=O
InChIInChI=1S/C9H10Cl2O2/c1-5(4-10)8-3-7(11)6(2)9(12)13-8/h4,8H,3H2,1-2H3/b5-4+/t8-/m0/s1
InChIKeyZLVMQAYISVAUPD-ZJELKQJVSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.08
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-4-chloro-2-[(E)-1-chloroprop-1-en-2-yl]-5-methyl-2,3-dihydropyran-6-one with MolForge

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Related Compounds

[(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-yl] acetate
CID 162855879
2(5H)-Furanone, 3,4-dichloro-5-(2-methyl-2-propenyl)-
CID 11321712
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
ethyl (E)-6-chloro-3-methylhex-2-enoate
CID 13777404
2-Chloroethyl 6-chloro-5-hydroxy-2-methylhex-2-enoate
CID 91117637
4-(Chloromethyl)-2-propan-2-yl-2,3-dihydropyran-6-one
CID 138691959
Butan-2-yl 2-(chloromethyl)hex-2-enoate
CID 140030679
Propan-2-yl 2-(chloromethyl)pent-2-enoate
CID 140030708
Propan-2-yl 2-(chloromethyl)hex-2-enoate
CID 140030775
[3-(Chloromethyl)cyclobut-2-en-1-yl] propanoate
CID 174799671
Methyl 6-chloro-2-methyl-5-prop-2-enoyloxyhex-2-enoate
CID 175008491

Frequently Asked Questions

What is the IUPAC name of (2S)-4-chloro-2-[(E)-1-chloroprop-1-en-2-yl]-5-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-4-chloro-2-[(E)-1-chloroprop-1-en-2-yl]-5-methyl-2,3-dihydropyran-6-one (CID 154496385) is (2S)-4-chloro-2-[(E)-1-chloroprop-1-en-2-yl]-5-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-4-chloro-2-[(E)-1-chloroprop-1-en-2-yl]-5-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-4-chloro-2-[(E)-1-chloroprop-1-en-2-yl]-5-methyl-2,3-dihydropyran-6-one is CC1=C(Cl)C[C@@H](/C(C)=C/Cl)OC1=O.
What is the InChIKey of (2S)-4-chloro-2-[(E)-1-chloroprop-1-en-2-yl]-5-methyl-2,3-dihydropyran-6-one?
The InChIKey is ZLVMQAYISVAUPD-ZJELKQJVSA-N. The full InChI is InChI=1S/C9H10Cl2O2/c1-5(4-10)8-3-7(11)6(2)9(12)13-8/h4,8H,3H2,1-2H3/b5-4+/t8-/m0/s1.
What are the key properties of (2S)-4-chloro-2-[(E)-1-chloroprop-1-en-2-yl]-5-methyl-2,3-dihydropyran-6-one?
(2S)-4-chloro-2-[(E)-1-chloroprop-1-en-2-yl]-5-methyl-2,3-dihydropyran-6-one has a molecular weight of 221.08 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-chloro-2-[(E)-1-chloroprop-1-en-2-yl]-5-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 154496385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).