(3E)-3-(1-chloropentylidene)-1-oxaspiro[3.5]nonan-2-one

C13H19ClO2 — CID 11172563

IUPAC(3E)-3-(1-chloropentylidene)-1-oxaspiro[3.5]nonan-2-one
SMILESCCCC/C(Cl)=C1\C(=O)OC12CCCCC2
InChIInChI=1S/C13H19ClO2/c1-2-3-7-10(14)11-12(15)16-13(11)8-5-4-6-9-13/h2-9H2,1H3/b11-10-
InChIKeyMISDWRLERFDQJY-KHPPLWFESA-N
MW242.75 g/mol
LogP3.93
Rot. Bonds3

About (3E)-3-(1-chloropentylidene)-1-oxaspiro[3.5]nonan-2-one

(3E)-3-(1-chloropentylidene)-1-oxaspiro[3.5]nonan-2-one (PubChem CID 11172563) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is (3E)-3-(1-chloropentylidene)-1-oxaspiro[3.5]nonan-2-one.

Molecular Properties

Compound Name(3E)-3-(1-chloropentylidene)-1-oxaspiro[3.5]nonan-2-one
PubChem CID11172563
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name(3E)-3-(1-chloropentylidene)-1-oxaspiro[3.5]nonan-2-one
SMILESCCCC/C(Cl)=C1\C(=O)OC12CCCCC2
InChIInChI=1S/C13H19ClO2/c1-2-3-7-10(14)11-12(15)16-13(11)8-5-4-6-9-13/h2-9H2,1H3/b11-10-
InChIKeyMISDWRLERFDQJY-KHPPLWFESA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1-chloropentylidene)-1-oxaspiro[3.5]nonan-2-one?
The IUPAC name of (3E)-3-(1-chloropentylidene)-1-oxaspiro[3.5]nonan-2-one (CID 11172563) is (3E)-3-(1-chloropentylidene)-1-oxaspiro[3.5]nonan-2-one.
What is the SMILES notation for (3E)-3-(1-chloropentylidene)-1-oxaspiro[3.5]nonan-2-one?
The canonical SMILES for (3E)-3-(1-chloropentylidene)-1-oxaspiro[3.5]nonan-2-one is CCCC/C(Cl)=C1\C(=O)OC12CCCCC2.
What is the InChIKey of (3E)-3-(1-chloropentylidene)-1-oxaspiro[3.5]nonan-2-one?
The InChIKey is MISDWRLERFDQJY-KHPPLWFESA-N. The full InChI is InChI=1S/C13H19ClO2/c1-2-3-7-10(14)11-12(15)16-13(11)8-5-4-6-9-13/h2-9H2,1H3/b11-10-.
What are the key properties of (3E)-3-(1-chloropentylidene)-1-oxaspiro[3.5]nonan-2-one?
(3E)-3-(1-chloropentylidene)-1-oxaspiro[3.5]nonan-2-one has a molecular weight of 242.75 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-chloropentylidene)-1-oxaspiro[3.5]nonan-2-one is sourced from PubChem (CID 11172563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).