4-[(4-chlorophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one

C17H19ClO3 — CID 3070532

IUPAC4-[(4-chlorophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(O)c2ccc(Cl)cc2)C2(CCCCC2)OC1=O
InChIInChI=1S/C17H19ClO3/c1-11-14(15(19)12-5-7-13(18)8-6-12)17(21-16(11)20)9-3-2-4-10-17/h5-8,15,19H,2-4,9-10H2,1H3
InChIKeyXSLSAXKPTOACNO-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.95
Rot. Bonds2

About 4-[(4-chlorophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one

4-[(4-chlorophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 3070532) has the molecular formula C17H19ClO3 and a molecular weight of 306.79 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID3070532
Molecular FormulaC17H19ClO3
Molecular Weight306.79 g/mol
Exact Mass306.10
IUPAC Name4-[(4-chlorophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(O)c2ccc(Cl)cc2)C2(CCCCC2)OC1=O
InChIInChI=1S/C17H19ClO3/c1-11-14(15(19)12-5-7-13(18)8-6-12)17(21-16(11)20)9-3-2-4-10-17/h5-8,15,19H,2-4,9-10H2,1H3
InChIKeyXSLSAXKPTOACNO-UHFFFAOYSA-N
XLogP3.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one (CID 3070532) is 4-[(4-chlorophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one is CC1=C(C(O)c2ccc(Cl)cc2)C2(CCCCC2)OC1=O.
What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is XSLSAXKPTOACNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO3/c1-11-14(15(19)12-5-7-13(18)8-6-12)17(21-16(11)20)9-3-2-4-10-17/h5-8,15,19H,2-4,9-10H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
4-[(4-chlorophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 306.79 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 3070532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).