1-tert-butylcyclohexa-1,3-diene

C10H16 — CID 2755578

IUPAC1-tert-butylcyclohexa-1,3-diene
SMILESCC(C)(C)C1=CC=CCC1
InChIInChI=1S/C10H16/c1-10(2,3)9-7-5-4-6-8-9/h4-5,7H,6,8H2,1-3H3
InChIKeyKECFCCQDVZKHEQ-UHFFFAOYSA-N
MW136.24 g/mol
LogP3.31
Rot. Bonds

About 1-tert-butylcyclohexa-1,3-diene

1-tert-butylcyclohexa-1,3-diene (PubChem CID 2755578) has the molecular formula C10H16 and a molecular weight of 136.24 g/mol. Its IUPAC name is 1-tert-butylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-tert-butylcyclohexa-1,3-diene
PubChem CID2755578
Molecular FormulaC10H16
Molecular Weight136.24 g/mol
Exact Mass136.13
IUPAC Name1-tert-butylcyclohexa-1,3-diene
SMILESCC(C)(C)C1=CC=CCC1
InChIInChI=1S/C10H16/c1-10(2,3)9-7-5-4-6-8-9/h4-5,7H,6,8H2,1-3H3
InChIKeyKECFCCQDVZKHEQ-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Humulene
CID 5281520
Axerophthene
CID 5287722
(6E)-6-((2E,4E,6E)-3,7-Dimethyl-2,4,6,8-nonatetraen-1-ylidene)-1,5,5-trimethylcyclohexene
CID 5287678
Isoterpinolene
CID 102443
1,3-Cyclohexadiene, 1,5,5,6-tetramethyl-
CID 10581
1,3,5,5-Tetramethyl-1,3-cyclohexadiene
CID 78453
(1E,6E)-gamma-humulene
CID 6365330
3,5,5-Trimethylcyclohexene
CID 79132
Cyclohexene, trimethyl-
CID 79032
2,4,4,6,6-Pentamethyl-2-heptene
CID 170244
Cyclohexene, 1,5,5-trimethyl-6-methylene-
CID 578237
(1Z,6E)-gamma-humulene
CID 14038477

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylcyclohexa-1,3-diene?
The IUPAC name of 1-tert-butylcyclohexa-1,3-diene (CID 2755578) is 1-tert-butylcyclohexa-1,3-diene.
What is the SMILES notation for 1-tert-butylcyclohexa-1,3-diene?
The canonical SMILES for 1-tert-butylcyclohexa-1,3-diene is CC(C)(C)C1=CC=CCC1.
What is the InChIKey of 1-tert-butylcyclohexa-1,3-diene?
The InChIKey is KECFCCQDVZKHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16/c1-10(2,3)9-7-5-4-6-8-9/h4-5,7H,6,8H2,1-3H3.
What are the key properties of 1-tert-butylcyclohexa-1,3-diene?
1-tert-butylcyclohexa-1,3-diene has a molecular weight of 136.24 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylcyclohexa-1,3-diene is sourced from PubChem (CID 2755578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).