(3E,5Z)-6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne

C18H30 — CID 5364982

IUPAC(3E,5Z)-6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne
SMILESCC(C)(C)C#C/C(=C\C=C\C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H30/c1-16(2,3)13-10-11-15(18(7,8)9)12-14-17(4,5)6/h10-11,13H,1-9H3/b13-10+,15-11+
InChIKeyBTWDIZWEXSBXOU-FVIOEUFFSA-N
MW246.44 g/mol
LogP5.61
Rot. Bonds1

About (3E,5Z)-6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne

(3E,5Z)-6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne (PubChem CID 5364982) has the molecular formula C18H30 and a molecular weight of 246.44 g/mol. Its IUPAC name is (3E,5Z)-6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne.

Molecular Properties

Compound Name(3E,5Z)-6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne
PubChem CID5364982
Molecular FormulaC18H30
Molecular Weight246.44 g/mol
Exact Mass246.23
IUPAC Name(3E,5Z)-6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne
SMILESCC(C)(C)C#C/C(=C\C=C\C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H30/c1-16(2,3)13-10-11-15(18(7,8)9)12-14-17(4,5)6/h10-11,13H,1-9H3/b13-10+,15-11+
InChIKeyBTWDIZWEXSBXOU-FVIOEUFFSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.44
LogP ≤ 55.61
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

2,6,6,9-Tetramethyl-3-methylidenecycloundeca-1,4,8-triene
CID 162866320
6-t-Butyl-2,2,9,9-tetramethyl-3,5-decadien-7-yne
CID 545422
1,3-Hexadiene, 2-(dimethylethyl)-5,5-dimethyl-, (E)-
CID 5463033
(5E,11E)-3,14-ditert-butyl-2,2,15,15-tetramethylhexadeca-3,5,11,13-tetraen-7,9-diyne
CID 46918896
(3E)-4,5,5-trimethylhexa-1,3-diene
CID 12586161
(E)-5,5-dimethyl-4-methylidenehex-2-ene
CID 12586170
2-(1,1-Dimethylethyl)-1,3-pentadiene
CID 88727122
(3Z,9Z)-2-fluoro-3,11-dimethyl-5,8-dimethylidenedodeca-1,3,9,11-tetraen-6-yne
CID 145154509
1,3,5-Cycloheptatriene, 2,4-di-t-butyl-7,7-dimethyl-
CID 546588
(3E)-3-tert-butylhexa-1,3,5-triene
CID 91999018
(3E,5E,7Z)-5,8-ditert-butyl-2,2,11,11-tetramethyldodeca-3,5,7-trien-9-yne
CID 10871189
1,3-Di-t-butylcyclooctatetraene
CID 12502275

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne?
The IUPAC name of (3E,5Z)-6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne (CID 5364982) is (3E,5Z)-6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne.
What is the SMILES notation for (3E,5Z)-6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne?
The canonical SMILES for (3E,5Z)-6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne is CC(C)(C)C#C/C(=C\C=C\C(C)(C)C)C(C)(C)C.
What is the InChIKey of (3E,5Z)-6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne?
The InChIKey is BTWDIZWEXSBXOU-FVIOEUFFSA-N. The full InChI is InChI=1S/C18H30/c1-16(2,3)13-10-11-15(18(7,8)9)12-14-17(4,5)6/h10-11,13H,1-9H3/b13-10+,15-11+.
What are the key properties of (3E,5Z)-6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne?
(3E,5Z)-6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne has a molecular weight of 246.44 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-6-tert-butyl-2,2,9,9-tetramethyldeca-3,5-dien-7-yne is sourced from PubChem (CID 5364982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).