(5Z)-5-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one

C12H16O2 — CID 155339956

IUPAC(5Z)-5-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one
SMILESC/C=C1/CC2C3CCC(C3)C2OC1=O
InChIInChI=1S/C12H16O2/c1-2-7-6-10-8-3-4-9(5-8)11(10)14-12(7)13/h2,8-11H,3-6H2,1H3/b7-2-
InChIKeyXGCXSUQPWRPDQQ-UQCOIBPSSA-N
MW192.26 g/mol
LogP2.29
Rot. Bonds

About (5Z)-5-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one

(5Z)-5-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one (PubChem CID 155339956) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (5Z)-5-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one.

Molecular Properties

Compound Name(5Z)-5-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one
PubChem CID155339956
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(5Z)-5-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one
SMILESC/C=C1/CC2C3CCC(C3)C2OC1=O
InChIInChI=1S/C12H16O2/c1-2-7-6-10-8-3-4-9(5-8)11(10)14-12(7)13/h2,8-11H,3-6H2,1H3/b7-2-
InChIKeyXGCXSUQPWRPDQQ-UQCOIBPSSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one?
The IUPAC name of (5Z)-5-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one (CID 155339956) is (5Z)-5-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one.
What is the SMILES notation for (5Z)-5-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one?
The canonical SMILES for (5Z)-5-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one is C/C=C1/CC2C3CCC(C3)C2OC1=O.
What is the InChIKey of (5Z)-5-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one?
The InChIKey is XGCXSUQPWRPDQQ-UQCOIBPSSA-N. The full InChI is InChI=1S/C12H16O2/c1-2-7-6-10-8-3-4-9(5-8)11(10)14-12(7)13/h2,8-11H,3-6H2,1H3/b7-2-.
What are the key properties of (5Z)-5-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one?
(5Z)-5-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one has a molecular weight of 192.26 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one is sourced from PubChem (CID 155339956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).