1-[(E)-but-1-en-3-ynyl]-2,6,6-trimethylcyclohexa-1,3-diene

C13H16 — CID 134973645

IUPAC1-[(E)-but-1-en-3-ynyl]-2,6,6-trimethylcyclohexa-1,3-diene
SMILESC#C/C=C/C1=C(C)C=CCC1(C)C
InChIInChI=1S/C13H16/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h1,6-9H,10H2,2-4H3/b9-6+
InChIKeyDKRRTROJHVLGCC-RMKNXTFCSA-N
MW172.27 g/mol
LogP3.48
Rot. Bonds1

About 1-[(E)-but-1-en-3-ynyl]-2,6,6-trimethylcyclohexa-1,3-diene

1-[(E)-but-1-en-3-ynyl]-2,6,6-trimethylcyclohexa-1,3-diene (PubChem CID 134973645) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-[(E)-but-1-en-3-ynyl]-2,6,6-trimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(E)-but-1-en-3-ynyl]-2,6,6-trimethylcyclohexa-1,3-diene
PubChem CID134973645
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name1-[(E)-but-1-en-3-ynyl]-2,6,6-trimethylcyclohexa-1,3-diene
SMILESC#C/C=C/C1=C(C)C=CCC1(C)C
InChIInChI=1S/C13H16/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h1,6-9H,10H2,2-4H3/b9-6+
InChIKeyDKRRTROJHVLGCC-RMKNXTFCSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

beta-Pyronene
CID 228342
Octadehydro-ss-carotene
CID 14034159
2,6,6-Trimethyl-1-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohexa-1,3-diene
CID 162907686
(4R)-4-ethenyl-4-methyl-3-propan-2-ylidenecyclohexene
CID 162918166
1-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,6,6-trimethylcyclohexa-1,3-diene
CID 23286470
(E)-Buten-3-ynyl-2,6,6-trimethyl-1-cyclohexene
CID 5810088
5-Ethyl-5-methyl-1,3-cyclohexadiene
CID 12714122
2-Tert-butylcyclohexa-1,3-diene
CID 14159691
5-Ethyl-1,5-dimethyl-1,3-cyclohexadiene
CID 19013748
1,6,6-Tri-methyl-1,3-cyclohexadiene
CID 57009122
1,3,5-Trimethylstyrene
CID 129694539
1,3-Dimethyl-3-butenyl-benzene
CID 129866240

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-1-en-3-ynyl]-2,6,6-trimethylcyclohexa-1,3-diene?
The IUPAC name of 1-[(E)-but-1-en-3-ynyl]-2,6,6-trimethylcyclohexa-1,3-diene (CID 134973645) is 1-[(E)-but-1-en-3-ynyl]-2,6,6-trimethylcyclohexa-1,3-diene.
What is the SMILES notation for 1-[(E)-but-1-en-3-ynyl]-2,6,6-trimethylcyclohexa-1,3-diene?
The canonical SMILES for 1-[(E)-but-1-en-3-ynyl]-2,6,6-trimethylcyclohexa-1,3-diene is C#C/C=C/C1=C(C)C=CCC1(C)C.
What is the InChIKey of 1-[(E)-but-1-en-3-ynyl]-2,6,6-trimethylcyclohexa-1,3-diene?
The InChIKey is DKRRTROJHVLGCC-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H16/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h1,6-9H,10H2,2-4H3/b9-6+.
What are the key properties of 1-[(E)-but-1-en-3-ynyl]-2,6,6-trimethylcyclohexa-1,3-diene?
1-[(E)-but-1-en-3-ynyl]-2,6,6-trimethylcyclohexa-1,3-diene has a molecular weight of 172.27 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-1-en-3-ynyl]-2,6,6-trimethylcyclohexa-1,3-diene is sourced from PubChem (CID 134973645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).