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

C17H28O3 — CID 164673618

IUPAC(2E,4E,6R,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-ol
SMILESC=C(/C=C/C(OCC)OCC)CC[C@@H](O)/C=C/C=C/C
InChIInChI=1S/C17H28O3/c1-5-8-9-10-16(18)13-11-15(4)12-14-17(19-6-2)20-7-3/h5,8-10,12,14,16-18H,4,6-7,11,13H2,1-3H3/b8-5+,10-9+,14-12+/t16-/m0/s1
InChIKeyOUPZDIUOGBZQNQ-DTHVWJFYSA-N
MW280.41 g/mol
LogP3.77
Rot. Bonds11

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

(2E,4E,6R,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-ol (PubChem CID 164673618) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (2E,4E,6R,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-ol.

Molecular Properties

Compound Name(2E,4E,6R,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-ol
PubChem CID164673618
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(2E,4E,6R,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-ol
SMILESC=C(/C=C/C(OCC)OCC)CC[C@@H](O)/C=C/C=C/C
InChIInChI=1S/C17H28O3/c1-5-8-9-10-16(18)13-11-15(4)12-14-17(19-6-2)20-7-3/h5,8-10,12,14,16-18H,4,6-7,11,13H2,1-3H3/b8-5+,10-9+,14-12+/t16-/m0/s1
InChIKeyOUPZDIUOGBZQNQ-DTHVWJFYSA-N
XLogP3.77
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6R,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-ol?
The IUPAC name of (2E,4E,6R,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-ol (CID 164673618) is (2E,4E,6R,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-ol.
What is the SMILES notation for (2E,4E,6R,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-ol?
The canonical SMILES for (2E,4E,6R,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-ol is C=C(/C=C/C(OCC)OCC)CC[C@@H](O)/C=C/C=C/C.
What is the InChIKey of (2E,4E,6R,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-ol?
The InChIKey is OUPZDIUOGBZQNQ-DTHVWJFYSA-N. The full InChI is InChI=1S/C17H28O3/c1-5-8-9-10-16(18)13-11-15(4)12-14-17(19-6-2)20-7-3/h5,8-10,12,14,16-18H,4,6-7,11,13H2,1-3H3/b8-5+,10-9+,14-12+/t16-/m0/s1.
What are the key properties of (2E,4E,6R,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-ol?
(2E,4E,6R,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-ol has a molecular weight of 280.41 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6R,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-ol is sourced from PubChem (CID 164673618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).