3,12-diethynyl-2,13-dimethyl-7,8-dimethylidene-4,11-di(propan-2-ylidene)tetradeca-2,12-dien-5,9-diyne

C28H30 — CID 154721471

IUPAC3,12-diethynyl-2,13-dimethyl-7,8-dimethylidene-4,11-di(propan-2-ylidene)tetradeca-2,12-dien-5,9-diyne
SMILESC#CC(=C(C)C)C(C#CC(=C)C(=C)C#CC(=C(C)C)C(C#C)=C(C)C)=C(C)C
InChIInChI=1S/C28H30/c1-13-25(19(3)4)27(21(7)8)17-15-23(11)24(12)16-18-28(22(9)10)26(14-2)20(5)6/h1-2H,11-12H2,3-10H3
InChIKeyLEVWWDUUAGFGGC-UHFFFAOYSA-N
MW366.55 g/mol
LogP6.72
Rot. Bonds3

About 3,12-diethynyl-2,13-dimethyl-7,8-dimethylidene-4,11-di(propan-2-ylidene)tetradeca-2,12-dien-5,9-diyne

3,12-diethynyl-2,13-dimethyl-7,8-dimethylidene-4,11-di(propan-2-ylidene)tetradeca-2,12-dien-5,9-diyne (PubChem CID 154721471) has the molecular formula C28H30 and a molecular weight of 366.55 g/mol. Its IUPAC name is 3,12-diethynyl-2,13-dimethyl-7,8-dimethylidene-4,11-di(propan-2-ylidene)tetradeca-2,12-dien-5,9-diyne.

Molecular Properties

Compound Name3,12-diethynyl-2,13-dimethyl-7,8-dimethylidene-4,11-di(propan-2-ylidene)tetradeca-2,12-dien-5,9-diyne
PubChem CID154721471
Molecular FormulaC28H30
Molecular Weight366.55 g/mol
Exact Mass366.23
IUPAC Name3,12-diethynyl-2,13-dimethyl-7,8-dimethylidene-4,11-di(propan-2-ylidene)tetradeca-2,12-dien-5,9-diyne
SMILESC#CC(=C(C)C)C(C#CC(=C)C(=C)C#CC(=C(C)C)C(C#C)=C(C)C)=C(C)C
InChIInChI=1S/C28H30/c1-13-25(19(3)4)27(21(7)8)17-15-23(11)24(12)16-18-28(22(9)10)26(14-2)20(5)6/h1-2H,11-12H2,3-10H3
InChIKeyLEVWWDUUAGFGGC-UHFFFAOYSA-N
XLogP6.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,4-Diethynyl-2,5-dimethylhexa-2,4-diene
CID 154721570
(4E,6E)-4,5,6,7-tetramethyldeca-4,6-dien-2,8-diyne
CID 12461986
(5E,7E)-2,2,5,6,7,8,11,11-octamethyldodeca-5,7-dien-3,9-diyne
CID 12461987
(5Z,7Z)-2,2,5,6,7,8,11,11-octamethyldodeca-5,7-dien-3,9-diyne
CID 12461988
(4E,5E)-4,5-di(ethylidene)octa-2,6-diyne
CID 91999195
Octaethynylcyclooctatetraene
CID 100965113
(4E,6E)-4,6-dimethylnona-4,6-dien-2-yne
CID 134857609
5,6,11,12-Tetra(propan-2-ylidene)cyclododeca-1,3,7,9-tetrayne
CID 154721066
5,6,11,12,17,18-Hexa(propan-2-ylidene)cyclooctadeca-1,3,7,9,13,15-hexayne
CID 154721470
(3E,5E,7E)-3,7,11-trimethyldodeca-3,5,7,10-tetraen-1-yne
CID 21835320
(1Z,3Z,5Z,7Z)-1,2,4,6-tetramethyl-3,5,7,8-tetrakis(prop-1-ynyl)cycloocta-1,3,5,7-tetraene
CID 22949792
(1Z,3Z,5Z,7Z)-1,2,4,7-tetramethyl-3,5,6,8-tetrakis(prop-1-ynyl)cycloocta-1,3,5,7-tetraene
CID 22949794

Frequently Asked Questions

What is the IUPAC name of 3,12-diethynyl-2,13-dimethyl-7,8-dimethylidene-4,11-di(propan-2-ylidene)tetradeca-2,12-dien-5,9-diyne?
The IUPAC name of 3,12-diethynyl-2,13-dimethyl-7,8-dimethylidene-4,11-di(propan-2-ylidene)tetradeca-2,12-dien-5,9-diyne (CID 154721471) is 3,12-diethynyl-2,13-dimethyl-7,8-dimethylidene-4,11-di(propan-2-ylidene)tetradeca-2,12-dien-5,9-diyne.
What is the SMILES notation for 3,12-diethynyl-2,13-dimethyl-7,8-dimethylidene-4,11-di(propan-2-ylidene)tetradeca-2,12-dien-5,9-diyne?
The canonical SMILES for 3,12-diethynyl-2,13-dimethyl-7,8-dimethylidene-4,11-di(propan-2-ylidene)tetradeca-2,12-dien-5,9-diyne is C#CC(=C(C)C)C(C#CC(=C)C(=C)C#CC(=C(C)C)C(C#C)=C(C)C)=C(C)C.
What is the InChIKey of 3,12-diethynyl-2,13-dimethyl-7,8-dimethylidene-4,11-di(propan-2-ylidene)tetradeca-2,12-dien-5,9-diyne?
The InChIKey is LEVWWDUUAGFGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30/c1-13-25(19(3)4)27(21(7)8)17-15-23(11)24(12)16-18-28(22(9)10)26(14-2)20(5)6/h1-2H,11-12H2,3-10H3.
What are the key properties of 3,12-diethynyl-2,13-dimethyl-7,8-dimethylidene-4,11-di(propan-2-ylidene)tetradeca-2,12-dien-5,9-diyne?
3,12-diethynyl-2,13-dimethyl-7,8-dimethylidene-4,11-di(propan-2-ylidene)tetradeca-2,12-dien-5,9-diyne has a molecular weight of 366.55 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-diethynyl-2,13-dimethyl-7,8-dimethylidene-4,11-di(propan-2-ylidene)tetradeca-2,12-dien-5,9-diyne is sourced from PubChem (CID 154721471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).