(3E)-3-tert-butylhexa-1,3,5-triene;ethane;prop-1-ene;prop-1-yne

C18H32 — CID 143035857

IUPAC(3E)-3-tert-butylhexa-1,3,5-triene;ethane;prop-1-ene;prop-1-yne
SMILESC#CC.C=C/C=C(\C=C)C(C)(C)C.C=CC.CC
InChIInChI=1S/C10H16.C3H6.C3H4.C2H6/c1-6-8-9(7-2)10(3,4)5;2*1-3-2;1-2/h6-8H,1-2H2,3-5H3;3H,1H2,2H3;1H,2H3;1-2H3/b9-8+;;;
InChIKeyJOLARBLPBRZCCT-BILRHTGOSA-N
MW248.45 g/mol
LogP6.19
Rot. Bonds2

About (3E)-3-tert-butylhexa-1,3,5-triene;ethane;prop-1-ene;prop-1-yne

(3E)-3-tert-butylhexa-1,3,5-triene;ethane;prop-1-ene;prop-1-yne (PubChem CID 143035857) has the molecular formula C18H32 and a molecular weight of 248.45 g/mol. Its IUPAC name is (3E)-3-tert-butylhexa-1,3,5-triene;ethane;prop-1-ene;prop-1-yne.

Molecular Properties

Compound Name(3E)-3-tert-butylhexa-1,3,5-triene;ethane;prop-1-ene;prop-1-yne
PubChem CID143035857
Molecular FormulaC18H32
Molecular Weight248.45 g/mol
Exact Mass248.25
IUPAC Name(3E)-3-tert-butylhexa-1,3,5-triene;ethane;prop-1-ene;prop-1-yne
SMILESC#CC.C=C/C=C(\C=C)C(C)(C)C.C=CC.CC
InChIInChI=1S/C10H16.C3H6.C3H4.C2H6/c1-6-8-9(7-2)10(3,4)5;2*1-3-2;1-2/h6-8H,1-2H2,3-5H3;3H,1H2,2H3;1H,2H3;1-2H3/b9-8+;;;
InChIKeyJOLARBLPBRZCCT-BILRHTGOSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.45
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,6-ditert-butyl-7,7-dimethylocta-1,3,5-triene
CID 91150058
N-[(2Z,5E)-5-ethenyl-4,4-dimethylocta-2,5,7-trien-3-yl]methanimine
CID 155337310
propane;prop-1-ene;prop-1-yne
CID 144517597
ethane;(3E,6E,7Z)-6-ethylidene-5-ethynyl-4-[(Z)-prop-1-enyl]deca-1,3,7,9-tetraen-5-ol
CID 143661428
ethane;prop-1-ene;2,2,3,3-tetramethylbutane
CID 153390024
ethane;(5E)-2,2,3,4,4-pentamethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine
CID 177001359
(2E,4E)-5-tert-butyl-N,N-dimethylhepta-2,4,6-trienamide
CID 88859213
ethane;(3E,6E,8Z)-6-ethenyl-4-[(Z)-prop-1-enyl]-5,5-bis(trifluoromethyl)deca-1,3,6,8-tetraene
CID 145162819
ethane;ethene;[(5E)-5-ethenyl-2,4,4-trimethylocta-5,7-dien-2-yl] acetate
CID 143775190
ethane;tetrakis(prop-1-ene)
CID 90918926
ethane;bis(prop-1-ene)
CID 91426438
ethane;(3Z,5E)-5-ethynylhepta-1,3,5-triene
CID 143837264

Frequently Asked Questions

What is the IUPAC name of (3E)-3-tert-butylhexa-1,3,5-triene;ethane;prop-1-ene;prop-1-yne?
The IUPAC name of (3E)-3-tert-butylhexa-1,3,5-triene;ethane;prop-1-ene;prop-1-yne (CID 143035857) is (3E)-3-tert-butylhexa-1,3,5-triene;ethane;prop-1-ene;prop-1-yne.
What is the SMILES notation for (3E)-3-tert-butylhexa-1,3,5-triene;ethane;prop-1-ene;prop-1-yne?
The canonical SMILES for (3E)-3-tert-butylhexa-1,3,5-triene;ethane;prop-1-ene;prop-1-yne is C#CC.C=C/C=C(\C=C)C(C)(C)C.C=CC.CC.
What is the InChIKey of (3E)-3-tert-butylhexa-1,3,5-triene;ethane;prop-1-ene;prop-1-yne?
The InChIKey is JOLARBLPBRZCCT-BILRHTGOSA-N. The full InChI is InChI=1S/C10H16.C3H6.C3H4.C2H6/c1-6-8-9(7-2)10(3,4)5;2*1-3-2;1-2/h6-8H,1-2H2,3-5H3;3H,1H2,2H3;1H,2H3;1-2H3/b9-8+;;;.
What are the key properties of (3E)-3-tert-butylhexa-1,3,5-triene;ethane;prop-1-ene;prop-1-yne?
(3E)-3-tert-butylhexa-1,3,5-triene;ethane;prop-1-ene;prop-1-yne has a molecular weight of 248.45 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-tert-butylhexa-1,3,5-triene;ethane;prop-1-ene;prop-1-yne is sourced from PubChem (CID 143035857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).