3-[(3-chlorophenyl)methyl]-2,2-bis(methoxymethoxy)-3-methylcyclopentan-1-one

C17H23ClO5 — CID 67254603

IUPAC3-[(3-chlorophenyl)methyl]-2,2-bis(methoxymethoxy)-3-methylcyclopentan-1-one
SMILESCOCOC1(OCOC)C(=O)CCC1(C)Cc1cccc(Cl)c1
InChIInChI=1S/C17H23ClO5/c1-16(10-13-5-4-6-14(18)9-13)8-7-15(19)17(16,22-11-20-2)23-12-21-3/h4-6,9H,7-8,10-12H2,1-3H3
InChIKeyBUHCJBJSTZQECN-UHFFFAOYSA-N
MW342.82 g/mol
LogP3.19
Rot. Bonds8

About 3-[(3-chlorophenyl)methyl]-2,2-bis(methoxymethoxy)-3-methylcyclopentan-1-one

3-[(3-chlorophenyl)methyl]-2,2-bis(methoxymethoxy)-3-methylcyclopentan-1-one (PubChem CID 67254603) has the molecular formula C17H23ClO5 and a molecular weight of 342.82 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-2,2-bis(methoxymethoxy)-3-methylcyclopentan-1-one.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-2,2-bis(methoxymethoxy)-3-methylcyclopentan-1-one
PubChem CID67254603
Molecular FormulaC17H23ClO5
Molecular Weight342.82 g/mol
Exact Mass342.12
IUPAC Name3-[(3-chlorophenyl)methyl]-2,2-bis(methoxymethoxy)-3-methylcyclopentan-1-one
SMILESCOCOC1(OCOC)C(=O)CCC1(C)Cc1cccc(Cl)c1
InChIInChI=1S/C17H23ClO5/c1-16(10-13-5-4-6-14(18)9-13)8-7-15(19)17(16,22-11-20-2)23-12-21-3/h4-6,9H,7-8,10-12H2,1-3H3
InChIKeyBUHCJBJSTZQECN-UHFFFAOYSA-N
XLogP3.19
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-2,2-bis(methoxymethoxy)-3-methylcyclopentan-1-one?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-2,2-bis(methoxymethoxy)-3-methylcyclopentan-1-one (CID 67254603) is 3-[(3-chlorophenyl)methyl]-2,2-bis(methoxymethoxy)-3-methylcyclopentan-1-one.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-2,2-bis(methoxymethoxy)-3-methylcyclopentan-1-one?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-2,2-bis(methoxymethoxy)-3-methylcyclopentan-1-one is COCOC1(OCOC)C(=O)CCC1(C)Cc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-2,2-bis(methoxymethoxy)-3-methylcyclopentan-1-one?
The InChIKey is BUHCJBJSTZQECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO5/c1-16(10-13-5-4-6-14(18)9-13)8-7-15(19)17(16,22-11-20-2)23-12-21-3/h4-6,9H,7-8,10-12H2,1-3H3.
What are the key properties of 3-[(3-chlorophenyl)methyl]-2,2-bis(methoxymethoxy)-3-methylcyclopentan-1-one?
3-[(3-chlorophenyl)methyl]-2,2-bis(methoxymethoxy)-3-methylcyclopentan-1-one has a molecular weight of 342.82 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-2,2-bis(methoxymethoxy)-3-methylcyclopentan-1-one is sourced from PubChem (CID 67254603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).