(4S)-4-(2-chloroprop-2-enyl)-4-methyl-1,5-dioxaspiro[5.5]undecan-3-one

C13H19ClO3 — CID 71530889

IUPAC(4S)-4-(2-chloroprop-2-enyl)-4-methyl-1,5-dioxaspiro[5.5]undecan-3-one
SMILESC=C(Cl)C[C@]1(C)OC2(CCCCC2)OCC1=O
InChIInChI=1S/C13H19ClO3/c1-10(14)8-12(2)11(15)9-16-13(17-12)6-4-3-5-7-13/h1,3-9H2,2H3/t12-/m0/s1
InChIKeyQAUOQXCFTIOPAF-LBPRGKRZSA-N
MW258.74 g/mol
LogP3.16
Rot. Bonds2

About (4S)-4-(2-chloroprop-2-enyl)-4-methyl-1,5-dioxaspiro[5.5]undecan-3-one

(4S)-4-(2-chloroprop-2-enyl)-4-methyl-1,5-dioxaspiro[5.5]undecan-3-one (PubChem CID 71530889) has the molecular formula C13H19ClO3 and a molecular weight of 258.74 g/mol. Its IUPAC name is (4S)-4-(2-chloroprop-2-enyl)-4-methyl-1,5-dioxaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(4S)-4-(2-chloroprop-2-enyl)-4-methyl-1,5-dioxaspiro[5.5]undecan-3-one
PubChem CID71530889
Molecular FormulaC13H19ClO3
Molecular Weight258.74 g/mol
Exact Mass258.10
IUPAC Name(4S)-4-(2-chloroprop-2-enyl)-4-methyl-1,5-dioxaspiro[5.5]undecan-3-one
SMILESC=C(Cl)C[C@]1(C)OC2(CCCCC2)OCC1=O
InChIInChI=1S/C13H19ClO3/c1-10(14)8-12(2)11(15)9-16-13(17-12)6-4-3-5-7-13/h1,3-9H2,2H3/t12-/m0/s1
InChIKeyQAUOQXCFTIOPAF-LBPRGKRZSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.74
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-chloroprop-2-enyl)-4-methyl-1,5-dioxaspiro[5.5]undecan-3-one?
The IUPAC name of (4S)-4-(2-chloroprop-2-enyl)-4-methyl-1,5-dioxaspiro[5.5]undecan-3-one (CID 71530889) is (4S)-4-(2-chloroprop-2-enyl)-4-methyl-1,5-dioxaspiro[5.5]undecan-3-one.
What is the SMILES notation for (4S)-4-(2-chloroprop-2-enyl)-4-methyl-1,5-dioxaspiro[5.5]undecan-3-one?
The canonical SMILES for (4S)-4-(2-chloroprop-2-enyl)-4-methyl-1,5-dioxaspiro[5.5]undecan-3-one is C=C(Cl)C[C@]1(C)OC2(CCCCC2)OCC1=O.
What is the InChIKey of (4S)-4-(2-chloroprop-2-enyl)-4-methyl-1,5-dioxaspiro[5.5]undecan-3-one?
The InChIKey is QAUOQXCFTIOPAF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19ClO3/c1-10(14)8-12(2)11(15)9-16-13(17-12)6-4-3-5-7-13/h1,3-9H2,2H3/t12-/m0/s1.
What are the key properties of (4S)-4-(2-chloroprop-2-enyl)-4-methyl-1,5-dioxaspiro[5.5]undecan-3-one?
(4S)-4-(2-chloroprop-2-enyl)-4-methyl-1,5-dioxaspiro[5.5]undecan-3-one has a molecular weight of 258.74 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-chloroprop-2-enyl)-4-methyl-1,5-dioxaspiro[5.5]undecan-3-one is sourced from PubChem (CID 71530889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).