(2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone

C16H19ClO3 — CID 106865081

IUPAC(2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
SMILESCc1ccc(C(=O)C2CCOC3(CCOC3)C2)c(Cl)c1
InChIInChI=1S/C16H19ClO3/c1-11-2-3-13(14(17)8-11)15(18)12-4-6-20-16(9-12)5-7-19-10-16/h2-3,8,12H,4-7,9-10H2,1H3
InChIKeyDIAGRWKKCCNADO-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.42
Rot. Bonds2

About (2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone

(2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone (PubChem CID 106865081) has the molecular formula C16H19ClO3 and a molecular weight of 294.78 g/mol. Its IUPAC name is (2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
PubChem CID106865081
Molecular FormulaC16H19ClO3
Molecular Weight294.78 g/mol
Exact Mass294.10
IUPAC Name(2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
SMILESCc1ccc(C(=O)C2CCOC3(CCOC3)C2)c(Cl)c1
InChIInChI=1S/C16H19ClO3/c1-11-2-3-13(14(17)8-11)15(18)12-4-6-20-16(9-12)5-7-19-10-16/h2-3,8,12H,4-7,9-10H2,1H3
InChIKeyDIAGRWKKCCNADO-UHFFFAOYSA-N
XLogP3.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784620
(2-chlorofuran-3-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 106691187
2,6-dioxaspiro[4.5]decan-9-yl-(2-methylfuran-3-yl)methanone
CID 104789251
(2,4-dichlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787260
(5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784636
(2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787768
(3-chlorothiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 115787851
(2-chlorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79922324
(2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788211
(4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 114329724
1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone
CID 79921686
(2-fluoro-5-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787788

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone?
The IUPAC name of (2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone (CID 106865081) is (2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone.
What is the SMILES notation for (2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone?
The canonical SMILES for (2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone is Cc1ccc(C(=O)C2CCOC3(CCOC3)C2)c(Cl)c1.
What is the InChIKey of (2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone?
The InChIKey is DIAGRWKKCCNADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO3/c1-11-2-3-13(14(17)8-11)15(18)12-4-6-20-16(9-12)5-7-19-10-16/h2-3,8,12H,4-7,9-10H2,1H3.
What are the key properties of (2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone?
(2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone has a molecular weight of 294.78 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone is sourced from PubChem (CID 106865081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).