4-(chloromethyl)-2-propan-2-yl-2,3-dihydropyran-6-one

C9H13ClO2 — CID 138691959

IUPAC4-(chloromethyl)-2-propan-2-yl-2,3-dihydropyran-6-one
SMILESCC(C)C1CC(CCl)=CC(=O)O1
InChIInChI=1S/C9H13ClO2/c1-6(2)8-3-7(5-10)4-9(11)12-8/h4,6,8H,3,5H2,1-2H3
InChIKeyXZHAAHNDKBQTKS-UHFFFAOYSA-N
MW188.65 g/mol
LogP2.12
Rot. Bonds2

About 4-(chloromethyl)-2-propan-2-yl-2,3-dihydropyran-6-one

4-(chloromethyl)-2-propan-2-yl-2,3-dihydropyran-6-one (PubChem CID 138691959) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is 4-(chloromethyl)-2-propan-2-yl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4-(chloromethyl)-2-propan-2-yl-2,3-dihydropyran-6-one
PubChem CID138691959
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name4-(chloromethyl)-2-propan-2-yl-2,3-dihydropyran-6-one
SMILESCC(C)C1CC(CCl)=CC(=O)O1
InChIInChI=1S/C9H13ClO2/c1-6(2)8-3-7(5-10)4-9(11)12-8/h4,6,8H,3,5H2,1-2H3
InChIKeyXZHAAHNDKBQTKS-UHFFFAOYSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-propan-2-yl-2,3-dihydropyran-6-one?
The IUPAC name of 4-(chloromethyl)-2-propan-2-yl-2,3-dihydropyran-6-one (CID 138691959) is 4-(chloromethyl)-2-propan-2-yl-2,3-dihydropyran-6-one.
What is the SMILES notation for 4-(chloromethyl)-2-propan-2-yl-2,3-dihydropyran-6-one?
The canonical SMILES for 4-(chloromethyl)-2-propan-2-yl-2,3-dihydropyran-6-one is CC(C)C1CC(CCl)=CC(=O)O1.
What is the InChIKey of 4-(chloromethyl)-2-propan-2-yl-2,3-dihydropyran-6-one?
The InChIKey is XZHAAHNDKBQTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-6(2)8-3-7(5-10)4-9(11)12-8/h4,6,8H,3,5H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-propan-2-yl-2,3-dihydropyran-6-one?
4-(chloromethyl)-2-propan-2-yl-2,3-dihydropyran-6-one has a molecular weight of 188.65 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-propan-2-yl-2,3-dihydropyran-6-one is sourced from PubChem (CID 138691959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).