(4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene;(4E,6E)-3,7,11-trimethyldodeca-4,6,10-trien-1-yn-3-ol

C34H53O4P — CID 159188188

IUPAC(4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene;(4E,6E)-3,7,11-trimethyldodeca-4,6,10-trien-1-yn-3-ol
SMILESC#CC(C)(O)/C=C/C=C(\C)CCC=C(C)C.CCOP(=O)(C=C=C(C)/C=C/C=C(\C)CCC=C(C)C)OCC
InChIInChI=1S/C19H31O3P.C15H22O/c1-7-21-23(20,22-8-2)16-15-19(6)14-10-13-18(5)12-9-11-17(3)4;1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h10-11,13-14,16H,7-9,12H2,1-6H3;1,8-9,11-12,16H,7,10H2,2-5H3/b14-10+,18-13+;12-8+,14-11+
InChIKeyKNTGDOFIWHJQQV-WRJMDDLHSA-N
MW556.77 g/mol
LogP10.18
Rot. Bonds15

About (4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene;(4E,6E)-3,7,11-trimethyldodeca-4,6,10-trien-1-yn-3-ol

(4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene;(4E,6E)-3,7,11-trimethyldodeca-4,6,10-trien-1-yn-3-ol (PubChem CID 159188188) has the molecular formula C34H53O4P and a molecular weight of 556.77 g/mol. Its IUPAC name is (4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene;(4E,6E)-3,7,11-trimethyldodeca-4,6,10-trien-1-yn-3-ol.

Molecular Properties

Compound Name(4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene;(4E,6E)-3,7,11-trimethyldodeca-4,6,10-trien-1-yn-3-ol
PubChem CID159188188
Molecular FormulaC34H53O4P
Molecular Weight556.77 g/mol
Exact Mass556.37
IUPAC Name(4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene;(4E,6E)-3,7,11-trimethyldodeca-4,6,10-trien-1-yn-3-ol
SMILESC#CC(C)(O)/C=C/C=C(\C)CCC=C(C)C.CCOP(=O)(C=C=C(C)/C=C/C=C(\C)CCC=C(C)C)OCC
InChIInChI=1S/C19H31O3P.C15H22O/c1-7-21-23(20,22-8-2)16-15-19(6)14-10-13-18(5)12-9-11-17(3)4;1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h10-11,13-14,16H,7-9,12H2,1-6H3;1,8-9,11-12,16H,7,10H2,2-5H3/b14-10+,18-13+;12-8+,14-11+
InChIKeyKNTGDOFIWHJQQV-WRJMDDLHSA-N
XLogP10.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.77
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene;(4E,6E)-3,7,11-trimethyldodeca-4,6,10-trien-1-yn-3-ol with MolForge

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Related Compounds

acetylene;(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one;(4E,6E)-3,7,11-trimethyldodeca-4,6,10-trien-1-yn-3-ol
CID 158821892
(5E,7E)-4,8,12-trimethyltrideca-5,7,11-trien-1-yn-4-ol
CID 20732946
(3Z,5E)-1,1,1-trifluoro-2,6,10-trimethylundeca-3,5,9-trien-2-ol
CID 177425509
ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate
CID 54454310
(6E)-9,9,9-tris(diethoxyphosphoryl)-2,6-dimethylnona-2,6-diene
CID 56651473
10,10-di(butan-2-yloxy)-2,6-dimethylundeca-2,6,8-triene
CID 144649738
6,10,14,18-tetramethylnonadeca-3,5,9,13,17-pentaen-2-one
CID 54479411
[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl] dihydrogen phosphate
CID 140509369
(6E)-9-diethoxyphosphoryl-2,6-dimethylnona-2,6-diene
CID 11335218
2,6,10,14,18,23,27,31,35-nonamethylhexatriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30,34-pentadecaene
CID 123174328
(6E,8E,10Z,12E,14Z,16E,18Z,20E,22Z,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
CID 21145326
(6E)-3,7,11-trimethyl(1,2-13C2)dodeca-6,10-dien-1-yn-3-ol
CID 165353227

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene;(4E,6E)-3,7,11-trimethyldodeca-4,6,10-trien-1-yn-3-ol?
The IUPAC name of (4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene;(4E,6E)-3,7,11-trimethyldodeca-4,6,10-trien-1-yn-3-ol (CID 159188188) is (4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene;(4E,6E)-3,7,11-trimethyldodeca-4,6,10-trien-1-yn-3-ol.
What is the SMILES notation for (4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene;(4E,6E)-3,7,11-trimethyldodeca-4,6,10-trien-1-yn-3-ol?
The canonical SMILES for (4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene;(4E,6E)-3,7,11-trimethyldodeca-4,6,10-trien-1-yn-3-ol is C#CC(C)(O)/C=C/C=C(\C)CCC=C(C)C.CCOP(=O)(C=C=C(C)/C=C/C=C(\C)CCC=C(C)C)OCC.
What is the InChIKey of (4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene;(4E,6E)-3,7,11-trimethyldodeca-4,6,10-trien-1-yn-3-ol?
The InChIKey is KNTGDOFIWHJQQV-WRJMDDLHSA-N. The full InChI is InChI=1S/C19H31O3P.C15H22O/c1-7-21-23(20,22-8-2)16-15-19(6)14-10-13-18(5)12-9-11-17(3)4;1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h10-11,13-14,16H,7-9,12H2,1-6H3;1,8-9,11-12,16H,7,10H2,2-5H3/b14-10+,18-13+;12-8+,14-11+.
What are the key properties of (4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene;(4E,6E)-3,7,11-trimethyldodeca-4,6,10-trien-1-yn-3-ol?
(4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene;(4E,6E)-3,7,11-trimethyldodeca-4,6,10-trien-1-yn-3-ol has a molecular weight of 556.77 g/mol, XLogP of 10.18, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene;(4E,6E)-3,7,11-trimethyldodeca-4,6,10-trien-1-yn-3-ol is sourced from PubChem (CID 159188188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).