(2E,4E,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-one

C17H26O3 — CID 164673223

IUPAC(2E,4E,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-one
SMILESC=C(/C=C/C(OCC)OCC)CCC(=O)/C=C/C=C/C
InChIInChI=1S/C17H26O3/c1-5-8-9-10-16(18)13-11-15(4)12-14-17(19-6-2)20-7-3/h5,8-10,12,14,17H,4,6-7,11,13H2,1-3H3/b8-5+,10-9+,14-12+
InChIKeyMGOYYGNHMTZKRM-JADMZECVSA-N
MW278.39 g/mol
LogP3.98
Rot. Bonds11

About (2E,4E,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-one

(2E,4E,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-one (PubChem CID 164673223) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (2E,4E,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-one.

Molecular Properties

Compound Name(2E,4E,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-one
PubChem CID164673223
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(2E,4E,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-one
SMILESC=C(/C=C/C(OCC)OCC)CCC(=O)/C=C/C=C/C
InChIInChI=1S/C17H26O3/c1-5-8-9-10-16(18)13-11-15(4)12-14-17(19-6-2)20-7-3/h5,8-10,12,14,17H,4,6-7,11,13H2,1-3H3/b8-5+,10-9+,14-12+
InChIKeyMGOYYGNHMTZKRM-JADMZECVSA-N
XLogP3.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-one?
The IUPAC name of (2E,4E,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-one (CID 164673223) is (2E,4E,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-one.
What is the SMILES notation for (2E,4E,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-one?
The canonical SMILES for (2E,4E,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-one is C=C(/C=C/C(OCC)OCC)CCC(=O)/C=C/C=C/C.
What is the InChIKey of (2E,4E,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-one?
The InChIKey is MGOYYGNHMTZKRM-JADMZECVSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-8-9-10-16(18)13-11-15(4)12-14-17(19-6-2)20-7-3/h5,8-10,12,14,17H,4,6-7,11,13H2,1-3H3/b8-5+,10-9+,14-12+.
What are the key properties of (2E,4E,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-one?
(2E,4E,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-one has a molecular weight of 278.39 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-one is sourced from PubChem (CID 164673223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).