2-chloro-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C11H15ClO2 — CID 13167318

IUPAC2-chloro-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)C1C(=O)C(Cl)C2(C)C=CC1O2
InChIInChI=1S/C11H15ClO2/c1-6(2)8-7-4-5-11(3,14-7)10(12)9(8)13/h4-8,10H,1-3H3
InChIKeyITCJCFHCCITPNN-UHFFFAOYSA-N
MW214.69 g/mol
LogP2.16
Rot. Bonds1

About 2-chloro-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one

2-chloro-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 13167318) has the molecular formula C11H15ClO2 and a molecular weight of 214.69 g/mol. Its IUPAC name is 2-chloro-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name2-chloro-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID13167318
Molecular FormulaC11H15ClO2
Molecular Weight214.69 g/mol
Exact Mass214.08
IUPAC Name2-chloro-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)C1C(=O)C(Cl)C2(C)C=CC1O2
InChIInChI=1S/C11H15ClO2/c1-6(2)8-7-4-5-11(3,14-7)10(12)9(8)13/h4-8,10H,1-3H3
InChIKeyITCJCFHCCITPNN-UHFFFAOYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.69
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(1R,5S)-2,2,4,4-tetrachloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 7057469
(1R,2R,4R,5S)-4-chloro-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11716364
(1R,2S,5S)-2,4,4-trichloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 21579881
CID 10419537
CID 10419537
(1R,2R,4S,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11557494
(1R,5S)-2,4-dichloro-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11564912
(1R,2R,4R,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11571985
(1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11608152
(1R,2S,5S)-1-but-3-enyl-2,4-dichloro-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11695160
(1R,2S,4R,5S)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12669584
(1R,2R,4S,5S)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12669588
(1S,2R,4S,5R)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 102330868

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 2-chloro-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 13167318) is 2-chloro-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 2-chloro-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 2-chloro-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC(C)C1C(=O)C(Cl)C2(C)C=CC1O2.
What is the InChIKey of 2-chloro-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is ITCJCFHCCITPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO2/c1-6(2)8-7-4-5-11(3,14-7)10(12)9(8)13/h4-8,10H,1-3H3.
What are the key properties of 2-chloro-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
2-chloro-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 214.69 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 13167318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).