(6E)-6-ethylidene-2,8-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane

C17H28O — CID 58945440

IUPAC(6E)-6-ethylidene-2,8-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane
SMILESC/C=C1\CC2(C)OC3(CC2C(C)C)C(C)CCC13
InChIInChI=1S/C17H28O/c1-6-13-9-16(5)15(11(2)3)10-17(18-16)12(4)7-8-14(13)17/h6,11-12,14-15H,7-10H2,1-5H3/b13-6+
InChIKeyPKXQKGUCHIVLOL-AWNIVKPZSA-N
MW248.41 g/mol
LogP4.57
Rot. Bonds1

About (6E)-6-ethylidene-2,8-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane

(6E)-6-ethylidene-2,8-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane (PubChem CID 58945440) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is (6E)-6-ethylidene-2,8-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane.

Molecular Properties

Compound Name(6E)-6-ethylidene-2,8-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane
PubChem CID58945440
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name(6E)-6-ethylidene-2,8-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane
SMILESC/C=C1\CC2(C)OC3(CC2C(C)C)C(C)CCC13
InChIInChI=1S/C17H28O/c1-6-13-9-16(5)15(11(2)3)10-17(18-16)12(4)7-8-14(13)17/h6,11-12,14-15H,7-10H2,1-5H3/b13-6+
InChIKeyPKXQKGUCHIVLOL-AWNIVKPZSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-ethylidene-2,8-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane?
The IUPAC name of (6E)-6-ethylidene-2,8-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane (CID 58945440) is (6E)-6-ethylidene-2,8-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane.
What is the SMILES notation for (6E)-6-ethylidene-2,8-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane?
The canonical SMILES for (6E)-6-ethylidene-2,8-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane is C/C=C1\CC2(C)OC3(CC2C(C)C)C(C)CCC13.
What is the InChIKey of (6E)-6-ethylidene-2,8-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane?
The InChIKey is PKXQKGUCHIVLOL-AWNIVKPZSA-N. The full InChI is InChI=1S/C17H28O/c1-6-13-9-16(5)15(11(2)3)10-17(18-16)12(4)7-8-14(13)17/h6,11-12,14-15H,7-10H2,1-5H3/b13-6+.
What are the key properties of (6E)-6-ethylidene-2,8-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane?
(6E)-6-ethylidene-2,8-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane has a molecular weight of 248.41 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-ethylidene-2,8-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane is sourced from PubChem (CID 58945440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).