11-chloro-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one

C11H11ClO2 — CID 539506

IUPAC11-chloro-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
SMILESCC12OC3C(Cl)C4C(=O)C3C1C=CC42
InChIInChI=1S/C11H11ClO2/c1-11-4-2-3-5(11)7-9(13)6(4)8(12)10(7)14-11/h2-8,10H,1H3
InChIKeyMKEAOSGXJQUVDU-UHFFFAOYSA-N
MW210.66 g/mol
LogP1.38
Rot. Bonds

About 11-chloro-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one

11-chloro-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one (PubChem CID 539506) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is 11-chloro-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one.

Molecular Properties

Compound Name11-chloro-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
PubChem CID539506
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name11-chloro-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
SMILESCC12OC3C(Cl)C4C(=O)C3C1C=CC42
InChIInChI=1S/C11H11ClO2/c1-11-4-2-3-5(11)7-9(13)6(4)8(12)10(7)14-11/h2-8,10H,1H3
InChIKeyMKEAOSGXJQUVDU-UHFFFAOYSA-N
XLogP1.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 51.38
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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Related Compounds

9-Oxatetracyclo[5.4.0.0(3,10).0(4,8)]undeca-5-en-2-one
CID 144107
7-Oxatetracyclo[7.3.0.0(2,6).0(4,9)]dodec-10-en-3-one, 11,12-dichloro-
CID 557699
12-Oxatetracyclo[5.2.1.1(2,6).1(9,11)]dodec-4-en-10-one, 4-chloro-
CID 562522
4,2,7-Ethanylylidenecyclopenta[b]pyran-9-one, 2,3,4,4a,7,7a-hexahydro-7a-methyl-
CID 570986
11-Deuterio-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
CID 23258442
10,11-Dichloro-7-oxatetracyclo[6.4.0.02,6.04,9]dodec-11-en-3-one
CID 12727221
11-Chloro-7-oxatetracyclo[6.4.0.02,6.04,9]dodec-11-en-3-one
CID 12727247
(1S,3R,4S,7S,8S,10R)-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
CID 125035172
(1R,3R,4S,7R,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
CID 130891461
(1S,3S,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
CID 130991835

Frequently Asked Questions

What is the IUPAC name of 11-chloro-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
The IUPAC name of 11-chloro-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one (CID 539506) is 11-chloro-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one.
What is the SMILES notation for 11-chloro-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
The canonical SMILES for 11-chloro-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one is CC12OC3C(Cl)C4C(=O)C3C1C=CC42.
What is the InChIKey of 11-chloro-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
The InChIKey is MKEAOSGXJQUVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2/c1-11-4-2-3-5(11)7-9(13)6(4)8(12)10(7)14-11/h2-8,10H,1H3.
What are the key properties of 11-chloro-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
11-chloro-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one has a molecular weight of 210.66 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one is sourced from PubChem (CID 539506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).