(4-chlorophenyl)-(2,2-dimethyl-1-oxaspiro[2.5]octan-6-yl)methanone

C16H19ClO2 — CID 138966693

IUPAC(4-chlorophenyl)-(2,2-dimethyl-1-oxaspiro[2.5]octan-6-yl)methanone
SMILESCC1(C)OC12CCC(C(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C16H19ClO2/c1-15(2)16(19-15)9-7-12(8-10-16)14(18)11-3-5-13(17)6-4-11/h3-6,12H,7-10H2,1-2H3
InChIKeyFHWJHMSLALZCRC-UHFFFAOYSA-N
MW278.78 g/mol
LogP4.26
Rot. Bonds2

About (4-chlorophenyl)-(2,2-dimethyl-1-oxaspiro[2.5]octan-6-yl)methanone

(4-chlorophenyl)-(2,2-dimethyl-1-oxaspiro[2.5]octan-6-yl)methanone (PubChem CID 138966693) has the molecular formula C16H19ClO2 and a molecular weight of 278.78 g/mol. Its IUPAC name is (4-chlorophenyl)-(2,2-dimethyl-1-oxaspiro[2.5]octan-6-yl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(2,2-dimethyl-1-oxaspiro[2.5]octan-6-yl)methanone
PubChem CID138966693
Molecular FormulaC16H19ClO2
Molecular Weight278.78 g/mol
Exact Mass278.11
IUPAC Name(4-chlorophenyl)-(2,2-dimethyl-1-oxaspiro[2.5]octan-6-yl)methanone
SMILESCC1(C)OC12CCC(C(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C16H19ClO2/c1-15(2)16(19-15)9-7-12(8-10-16)14(18)11-3-5-13(17)6-4-11/h3-6,12H,7-10H2,1-2H3
InChIKeyFHWJHMSLALZCRC-UHFFFAOYSA-N
XLogP4.26
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(2,2-dimethyl-1-oxaspiro[2.5]octan-6-yl)methanone?
The IUPAC name of (4-chlorophenyl)-(2,2-dimethyl-1-oxaspiro[2.5]octan-6-yl)methanone (CID 138966693) is (4-chlorophenyl)-(2,2-dimethyl-1-oxaspiro[2.5]octan-6-yl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(2,2-dimethyl-1-oxaspiro[2.5]octan-6-yl)methanone?
The canonical SMILES for (4-chlorophenyl)-(2,2-dimethyl-1-oxaspiro[2.5]octan-6-yl)methanone is CC1(C)OC12CCC(C(=O)c1ccc(Cl)cc1)CC2.
What is the InChIKey of (4-chlorophenyl)-(2,2-dimethyl-1-oxaspiro[2.5]octan-6-yl)methanone?
The InChIKey is FHWJHMSLALZCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO2/c1-15(2)16(19-15)9-7-12(8-10-16)14(18)11-3-5-13(17)6-4-11/h3-6,12H,7-10H2,1-2H3.
What are the key properties of (4-chlorophenyl)-(2,2-dimethyl-1-oxaspiro[2.5]octan-6-yl)methanone?
(4-chlorophenyl)-(2,2-dimethyl-1-oxaspiro[2.5]octan-6-yl)methanone has a molecular weight of 278.78 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(2,2-dimethyl-1-oxaspiro[2.5]octan-6-yl)methanone is sourced from PubChem (CID 138966693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).