(2E,6E)-10,10-diethoxy-3,7-dimethyldodeca-2,6-dien-11-yn-1-ol

C18H30O3 — CID 21242325

IUPAC(2E,6E)-10,10-diethoxy-3,7-dimethyldodeca-2,6-dien-11-yn-1-ol
SMILESC#CC(CC/C(C)=C/CC/C(C)=C/CO)(OCC)OCC
InChIInChI=1S/C18H30O3/c1-6-18(20-7-2,21-8-3)14-12-16(4)10-9-11-17(5)13-15-19/h1,10,13,19H,7-9,11-12,14-15H2,2-5H3/b16-10+,17-13+
InChIKeyGDGHIUCXPHPANW-QKXOVSGLSA-N
MW294.44 g/mol
LogP3.83
Rot. Bonds11

About (2E,6E)-10,10-diethoxy-3,7-dimethyldodeca-2,6-dien-11-yn-1-ol

(2E,6E)-10,10-diethoxy-3,7-dimethyldodeca-2,6-dien-11-yn-1-ol (PubChem CID 21242325) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (2E,6E)-10,10-diethoxy-3,7-dimethyldodeca-2,6-dien-11-yn-1-ol.

Molecular Properties

Compound Name(2E,6E)-10,10-diethoxy-3,7-dimethyldodeca-2,6-dien-11-yn-1-ol
PubChem CID21242325
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(2E,6E)-10,10-diethoxy-3,7-dimethyldodeca-2,6-dien-11-yn-1-ol
SMILESC#CC(CC/C(C)=C/CC/C(C)=C/CO)(OCC)OCC
InChIInChI=1S/C18H30O3/c1-6-18(20-7-2,21-8-3)14-12-16(4)10-9-11-17(5)13-15-19/h1,10,13,19H,7-9,11-12,14-15H2,2-5H3/b16-10+,17-13+
InChIKeyGDGHIUCXPHPANW-QKXOVSGLSA-N
XLogP3.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.83
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-10,10-diethoxy-3,7-dimethyldodeca-2,6-dien-11-yn-1-ol?
The IUPAC name of (2E,6E)-10,10-diethoxy-3,7-dimethyldodeca-2,6-dien-11-yn-1-ol (CID 21242325) is (2E,6E)-10,10-diethoxy-3,7-dimethyldodeca-2,6-dien-11-yn-1-ol.
What is the SMILES notation for (2E,6E)-10,10-diethoxy-3,7-dimethyldodeca-2,6-dien-11-yn-1-ol?
The canonical SMILES for (2E,6E)-10,10-diethoxy-3,7-dimethyldodeca-2,6-dien-11-yn-1-ol is C#CC(CC/C(C)=C/CC/C(C)=C/CO)(OCC)OCC.
What is the InChIKey of (2E,6E)-10,10-diethoxy-3,7-dimethyldodeca-2,6-dien-11-yn-1-ol?
The InChIKey is GDGHIUCXPHPANW-QKXOVSGLSA-N. The full InChI is InChI=1S/C18H30O3/c1-6-18(20-7-2,21-8-3)14-12-16(4)10-9-11-17(5)13-15-19/h1,10,13,19H,7-9,11-12,14-15H2,2-5H3/b16-10+,17-13+.
What are the key properties of (2E,6E)-10,10-diethoxy-3,7-dimethyldodeca-2,6-dien-11-yn-1-ol?
(2E,6E)-10,10-diethoxy-3,7-dimethyldodeca-2,6-dien-11-yn-1-ol has a molecular weight of 294.44 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-10,10-diethoxy-3,7-dimethyldodeca-2,6-dien-11-yn-1-ol is sourced from PubChem (CID 21242325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).