(1R,2R,4R,6S,8R,9R,11E)-11-ethylidene-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane

C14H20O — CID 175735832

IUPAC(1R,2R,4R,6S,8R,9R,11E)-11-ethylidene-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane
SMILESC/C=C1\C[C@H]2C[C@@H]1[C@@H]1C[C@@]3(C)O[C@H]3C[C@H]21
InChIInChI=1S/C14H20O/c1-3-8-4-9-5-10(8)12-7-14(2)13(15-14)6-11(9)12/h3,9-13H,4-7H2,1-2H3/b8-3+/t9-,10-,11+,12-,13-,14+/m0/s1
InChIKeyMOVCGUWIPGWQGE-ROVLQZRQSA-N
MW204.31 g/mol
LogP3.16
Rot. Bonds

About (1R,2R,4R,6S,8R,9R,11E)-11-ethylidene-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane

(1R,2R,4R,6S,8R,9R,11E)-11-ethylidene-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane (PubChem CID 175735832) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is (1R,2R,4R,6S,8R,9R,11E)-11-ethylidene-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane.

Molecular Properties

Compound Name(1R,2R,4R,6S,8R,9R,11E)-11-ethylidene-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane
PubChem CID175735832
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name(1R,2R,4R,6S,8R,9R,11E)-11-ethylidene-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane
SMILESC/C=C1\C[C@H]2C[C@@H]1[C@@H]1C[C@@]3(C)O[C@H]3C[C@H]21
InChIInChI=1S/C14H20O/c1-3-8-4-9-5-10(8)12-7-14(2)13(15-14)6-11(9)12/h3,9-13H,4-7H2,1-2H3/b8-3+/t9-,10-,11+,12-,13-,14+/m0/s1
InChIKeyMOVCGUWIPGWQGE-ROVLQZRQSA-N
XLogP3.16
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6S,8R,9R,11E)-11-ethylidene-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane?
The IUPAC name of (1R,2R,4R,6S,8R,9R,11E)-11-ethylidene-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane (CID 175735832) is (1R,2R,4R,6S,8R,9R,11E)-11-ethylidene-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane.
What is the SMILES notation for (1R,2R,4R,6S,8R,9R,11E)-11-ethylidene-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane?
The canonical SMILES for (1R,2R,4R,6S,8R,9R,11E)-11-ethylidene-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane is C/C=C1\C[C@H]2C[C@@H]1[C@@H]1C[C@@]3(C)O[C@H]3C[C@H]21.
What is the InChIKey of (1R,2R,4R,6S,8R,9R,11E)-11-ethylidene-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane?
The InChIKey is MOVCGUWIPGWQGE-ROVLQZRQSA-N. The full InChI is InChI=1S/C14H20O/c1-3-8-4-9-5-10(8)12-7-14(2)13(15-14)6-11(9)12/h3,9-13H,4-7H2,1-2H3/b8-3+/t9-,10-,11+,12-,13-,14+/m0/s1.
What are the key properties of (1R,2R,4R,6S,8R,9R,11E)-11-ethylidene-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane?
(1R,2R,4R,6S,8R,9R,11E)-11-ethylidene-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane has a molecular weight of 204.31 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6S,8R,9R,11E)-11-ethylidene-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane is sourced from PubChem (CID 175735832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).