(3E)-4,9,13-trimethyl-8,16-dioxatricyclo[13.1.0.07,9]hexadec-3-en-2-one

C17H26O3 — CID 88782405

IUPAC(3E)-4,9,13-trimethyl-8,16-dioxatricyclo[13.1.0.07,9]hexadec-3-en-2-one
SMILESC/C1=C\C(=O)C2OC2CC(C)CCCC2(C)OC2CC1
InChIInChI=1S/C17H26O3/c1-11-5-4-8-17(3)15(20-17)7-6-12(2)9-13(18)16-14(10-11)19-16/h9,11,14-16H,4-8,10H2,1-3H3/b12-9+
InChIKeyCGELBWIHDKGUJQ-FMIVXFBMSA-N
MW278.39 g/mol
LogP3.42
Rot. Bonds

About (3E)-4,9,13-trimethyl-8,16-dioxatricyclo[13.1.0.07,9]hexadec-3-en-2-one

(3E)-4,9,13-trimethyl-8,16-dioxatricyclo[13.1.0.07,9]hexadec-3-en-2-one (PubChem CID 88782405) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (3E)-4,9,13-trimethyl-8,16-dioxatricyclo[13.1.0.07,9]hexadec-3-en-2-one.

Molecular Properties

Compound Name(3E)-4,9,13-trimethyl-8,16-dioxatricyclo[13.1.0.07,9]hexadec-3-en-2-one
PubChem CID88782405
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(3E)-4,9,13-trimethyl-8,16-dioxatricyclo[13.1.0.07,9]hexadec-3-en-2-one
SMILESC/C1=C\C(=O)C2OC2CC(C)CCCC2(C)OC2CC1
InChIInChI=1S/C17H26O3/c1-11-5-4-8-17(3)15(20-17)7-6-12(2)9-13(18)16-14(10-11)19-16/h9,11,14-16H,4-8,10H2,1-3H3/b12-9+
InChIKeyCGELBWIHDKGUJQ-FMIVXFBMSA-N
XLogP3.42
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4,9,13-trimethyl-8,16-dioxatricyclo[13.1.0.07,9]hexadec-3-en-2-one?
The IUPAC name of (3E)-4,9,13-trimethyl-8,16-dioxatricyclo[13.1.0.07,9]hexadec-3-en-2-one (CID 88782405) is (3E)-4,9,13-trimethyl-8,16-dioxatricyclo[13.1.0.07,9]hexadec-3-en-2-one.
What is the SMILES notation for (3E)-4,9,13-trimethyl-8,16-dioxatricyclo[13.1.0.07,9]hexadec-3-en-2-one?
The canonical SMILES for (3E)-4,9,13-trimethyl-8,16-dioxatricyclo[13.1.0.07,9]hexadec-3-en-2-one is C/C1=C\C(=O)C2OC2CC(C)CCCC2(C)OC2CC1.
What is the InChIKey of (3E)-4,9,13-trimethyl-8,16-dioxatricyclo[13.1.0.07,9]hexadec-3-en-2-one?
The InChIKey is CGELBWIHDKGUJQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H26O3/c1-11-5-4-8-17(3)15(20-17)7-6-12(2)9-13(18)16-14(10-11)19-16/h9,11,14-16H,4-8,10H2,1-3H3/b12-9+.
What are the key properties of (3E)-4,9,13-trimethyl-8,16-dioxatricyclo[13.1.0.07,9]hexadec-3-en-2-one?
(3E)-4,9,13-trimethyl-8,16-dioxatricyclo[13.1.0.07,9]hexadec-3-en-2-one has a molecular weight of 278.39 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4,9,13-trimethyl-8,16-dioxatricyclo[13.1.0.07,9]hexadec-3-en-2-one is sourced from PubChem (CID 88782405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).