3,3-ditert-butylcyclohexa-1,4-diene

C14H24 — CID 173203365

IUPAC3,3-ditert-butylcyclohexa-1,4-diene
SMILESCC(C)(C)C1(C(C)(C)C)C=CCC=C1
InChIInChI=1S/C14H24/c1-12(2,3)14(13(4,5)6)10-8-7-9-11-14/h8-11H,7H2,1-6H3
InChIKeySEDCPYKUCBHDRM-UHFFFAOYSA-N
MW192.35 g/mol
LogP4.58
Rot. Bonds

About 3,3-ditert-butylcyclohexa-1,4-diene

3,3-ditert-butylcyclohexa-1,4-diene (PubChem CID 173203365) has the molecular formula C14H24 and a molecular weight of 192.35 g/mol. Its IUPAC name is 3,3-ditert-butylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3,3-ditert-butylcyclohexa-1,4-diene
PubChem CID173203365
Molecular FormulaC14H24
Molecular Weight192.35 g/mol
Exact Mass192.19
IUPAC Name3,3-ditert-butylcyclohexa-1,4-diene
SMILESCC(C)(C)C1(C(C)(C)C)C=CCC=C1
InChIInChI=1S/C14H24/c1-12(2,3)14(13(4,5)6)10-8-7-9-11-14/h8-11H,7H2,1-6H3
InChIKeySEDCPYKUCBHDRM-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-3-tert-butylcyclohexa-1,4-diene
CID 67100558
CID 57413430
CID 57413430
3-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-diene
CID 69013227
3-tert-butyl-3-octoxycyclohexa-1,4-diene
CID 173196640
cyclopropene
CID 141033262
6,6,7,7-tetrafluorocyclohepta-1,4-diene
CID 100925528
1-tert-butylcyclohexa-2,4-dien-1-amine
CID 150805435
CID 57413509
CID 57413509
(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethanol
CID 11195882
cyclohexa-1,4-diene
CID 12343
(4Z)-cyclonona-1,4,7-triene
CID 123743904
CID 57413515
CID 57413515

Frequently Asked Questions

What is the IUPAC name of 3,3-ditert-butylcyclohexa-1,4-diene?
The IUPAC name of 3,3-ditert-butylcyclohexa-1,4-diene (CID 173203365) is 3,3-ditert-butylcyclohexa-1,4-diene.
What is the SMILES notation for 3,3-ditert-butylcyclohexa-1,4-diene?
The canonical SMILES for 3,3-ditert-butylcyclohexa-1,4-diene is CC(C)(C)C1(C(C)(C)C)C=CCC=C1.
What is the InChIKey of 3,3-ditert-butylcyclohexa-1,4-diene?
The InChIKey is SEDCPYKUCBHDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24/c1-12(2,3)14(13(4,5)6)10-8-7-9-11-14/h8-11H,7H2,1-6H3.
What are the key properties of 3,3-ditert-butylcyclohexa-1,4-diene?
3,3-ditert-butylcyclohexa-1,4-diene has a molecular weight of 192.35 g/mol, XLogP of 4.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-ditert-butylcyclohexa-1,4-diene is sourced from PubChem (CID 173203365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).