1,3,5-tritert-butylcyclohepta-1,3,5-triene

C19H32 — CID 15910454

IUPAC1,3,5-tritert-butylcyclohepta-1,3,5-triene
SMILESCC(C)(C)C1=CCC(C(C)(C)C)=CC(C(C)(C)C)=C1
InChIInChI=1S/C19H32/c1-17(2,3)14-10-11-15(18(4,5)6)13-16(12-14)19(7,8)9/h10,12-13H,11H2,1-9H3
InChIKeyWTMQGEJZCBBUMK-UHFFFAOYSA-N
MW260.46 g/mol
LogP6.31
Rot. Bonds

About 1,3,5-tritert-butylcyclohepta-1,3,5-triene

1,3,5-tritert-butylcyclohepta-1,3,5-triene (PubChem CID 15910454) has the molecular formula C19H32 and a molecular weight of 260.46 g/mol. Its IUPAC name is 1,3,5-tritert-butylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1,3,5-tritert-butylcyclohepta-1,3,5-triene
PubChem CID15910454
Molecular FormulaC19H32
Molecular Weight260.46 g/mol
Exact Mass260.25
IUPAC Name1,3,5-tritert-butylcyclohepta-1,3,5-triene
SMILESCC(C)(C)C1=CCC(C(C)(C)C)=CC(C(C)(C)C)=C1
InChIInChI=1S/C19H32/c1-17(2,3)14-10-11-15(18(4,5)6)13-16(12-14)19(7,8)9/h10,12-13H,11H2,1-9H3
InChIKeyWTMQGEJZCBBUMK-UHFFFAOYSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.46
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3,5,5-Tetramethyl-1,3-cyclohexadiene
CID 78453
2,4,4,6,6-Pentamethyl-2-heptene
CID 170244
3,5,5-Trimethyl-2-hexene
CID 5365055
Pentene, 2,4,4-trimethyl-
CID 102601787
2,2,4,6,6-Pentamethyl-3-heptene
CID 31259
C30 Botryococcene
CID 59053142
(E)-2,2,4,6,6-pentamethylhept-3-ene
CID 5365103
(6E,11E,16E)-10-ethenyl-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaene
CID 14274985
Flexibilene
CID 134767510
(1E,4e,8e,12e)-2,6,6,9,13-pentamethyl-1,4,8,12-cyclopentadecatetraene
CID 5384142
3,5,5-Trimethylhex-2-ene
CID 520267
Tetramethylsqualene
CID 129682951

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tritert-butylcyclohepta-1,3,5-triene?
The IUPAC name of 1,3,5-tritert-butylcyclohepta-1,3,5-triene (CID 15910454) is 1,3,5-tritert-butylcyclohepta-1,3,5-triene.
What is the SMILES notation for 1,3,5-tritert-butylcyclohepta-1,3,5-triene?
The canonical SMILES for 1,3,5-tritert-butylcyclohepta-1,3,5-triene is CC(C)(C)C1=CCC(C(C)(C)C)=CC(C(C)(C)C)=C1.
What is the InChIKey of 1,3,5-tritert-butylcyclohepta-1,3,5-triene?
The InChIKey is WTMQGEJZCBBUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32/c1-17(2,3)14-10-11-15(18(4,5)6)13-16(12-14)19(7,8)9/h10,12-13H,11H2,1-9H3.
What are the key properties of 1,3,5-tritert-butylcyclohepta-1,3,5-triene?
1,3,5-tritert-butylcyclohepta-1,3,5-triene has a molecular weight of 260.46 g/mol, XLogP of 6.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tritert-butylcyclohepta-1,3,5-triene is sourced from PubChem (CID 15910454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).