(3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone

C16H19ClO3 — CID 79912670

IUPAC(3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1cccc(Cl)c1)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H19ClO3/c17-14-3-1-2-12(10-14)15(18)13-4-7-20-16(11-13)5-8-19-9-6-16/h1-3,10,13H,4-9,11H2
InChIKeyKDXAIDFIBZQERD-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.50
Rot. Bonds2

About (3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone

(3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone (PubChem CID 79912670) has the molecular formula C16H19ClO3 and a molecular weight of 294.78 g/mol. Its IUPAC name is (3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
PubChem CID79912670
Molecular FormulaC16H19ClO3
Molecular Weight294.78 g/mol
Exact Mass294.10
IUPAC Name(3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1cccc(Cl)c1)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H19ClO3/c17-14-3-1-2-12(10-14)15(18)13-4-7-20-16(11-13)5-8-19-9-6-16/h1-3,10,13H,4-9,11H2
InChIKeyKDXAIDFIBZQERD-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone (CID 79912670) is (3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone is O=C(c1cccc(Cl)c1)C1CCOC2(CCOCC2)C1.
What is the InChIKey of (3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is KDXAIDFIBZQERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO3/c17-14-3-1-2-12(10-14)15(18)13-4-7-20-16(11-13)5-8-19-9-6-16/h1-3,10,13H,4-9,11H2.
What are the key properties of (3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
(3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 294.78 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 79912670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).