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

C30H44O2 — CID 158821892

IUPACacetylene;(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
SMILESC#C.C#CC(C)(O)/C=C/C=C(\C)CCC=C(C)C.CC(=O)/C=C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C15H22O.C13H20O.C2H2/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3;1-11(2)7-5-8-12(3)9-6-10-13(4)14;1-2/h1,8-9,11-12,16H,7,10H2,2-5H3;6-7,9-10H,5,8H2,1-4H3;1-2H/b12-8+,14-11+;10-6+,12-9+;
InChIKeyIVYZDPBOZYUOCY-NEKABMEMSA-N
MW436.68 g/mol
LogP7.69
Rot. Bonds10

About 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

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 (PubChem CID 158821892) has the molecular formula C30H44O2 and a molecular weight of 436.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetylene;(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
PubChem CID158821892
Molecular FormulaC30H44O2
Molecular Weight436.68 g/mol
Exact Mass436.33
IUPAC Nameacetylene;(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
SMILESC#C.C#CC(C)(O)/C=C/C=C(\C)CCC=C(C)C.CC(=O)/C=C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C15H22O.C13H20O.C2H2/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3;1-11(2)7-5-8-12(3)9-6-10-13(4)14;1-2/h1,8-9,11-12,16H,7,10H2,2-5H3;6-7,9-10H,5,8H2,1-4H3;1-2H/b12-8+,14-11+;10-6+,12-9+;
InChIKeyIVYZDPBOZYUOCY-NEKABMEMSA-N
XLogP7.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

6,10,14,18-tetramethylnonadeca-3,5,9,13,17-pentaen-2-one
CID 54479411
(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
(3E,5Z,7Z,9E)-6,10,14-trimethylpentadeca-3,5,7,9,13-pentaen-2-one
CID 134820096
(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
2,8,12-trimethyltrideca-5,7,11-trien-4-one
CID 54329025
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
3,7,11-trimethyldodeca-2,4,6,10-tetraenal
CID 549769
(6E)-3,7,11-trimethyl(1,2-13C2)dodeca-6,10-dien-1-yn-3-ol
CID 165353227
carbonic acid;3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaene
CID 173093653
(2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid
CID 170653107

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C.C#CC(C)(O)/C=C/C=C(\C)CCC=C(C)C.CC(=O)/C=C/C=C(\C)CCC=C(C)C.
What is the InChIKey of 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?
The InChIKey is IVYZDPBOZYUOCY-NEKABMEMSA-N. The full InChI is InChI=1S/C15H22O.C13H20O.C2H2/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3;1-11(2)7-5-8-12(3)9-6-10-13(4)14;1-2/h1,8-9,11-12,16H,7,10H2,2-5H3;6-7,9-10H,5,8H2,1-4H3;1-2H/b12-8+,14-11+;10-6+,12-9+;.
What are the key properties of 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?
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 has a molecular weight of 436.68 g/mol, XLogP of 7.69, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158821892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).