2-[(1Z)-buta-1,3-dienyl]-3,7,7-trimethylcyclohepta-1,3,5-triene

C14H18 — CID 171540710

IUPAC2-[(1Z)-buta-1,3-dienyl]-3,7,7-trimethylcyclohepta-1,3,5-triene
SMILESC=C/C=C\C1=CC(C)(C)C=CC=C1C
InChIInChI=1S/C14H18/c1-5-6-9-13-11-14(3,4)10-7-8-12(13)2/h5-11H,1H2,2-4H3/b9-6-
InChIKeyAZLSUYQTMYTQCF-TWGQIWQCSA-N
MW186.30 g/mol
LogP4.20
Rot. Bonds2

About 2-[(1Z)-buta-1,3-dienyl]-3,7,7-trimethylcyclohepta-1,3,5-triene

2-[(1Z)-buta-1,3-dienyl]-3,7,7-trimethylcyclohepta-1,3,5-triene (PubChem CID 171540710) has the molecular formula C14H18 and a molecular weight of 186.30 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-3,7,7-trimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-3,7,7-trimethylcyclohepta-1,3,5-triene
PubChem CID171540710
Molecular FormulaC14H18
Molecular Weight186.30 g/mol
Exact Mass186.14
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-3,7,7-trimethylcyclohepta-1,3,5-triene
SMILESC=C/C=C\C1=CC(C)(C)C=CC=C1C
InChIInChI=1S/C14H18/c1-5-6-9-13-11-14(3,4)10-7-8-12(13)2/h5-11H,1H2,2-4H3/b9-6-
InChIKeyAZLSUYQTMYTQCF-TWGQIWQCSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethylidenecyclobutane;3,7,7-trimethyl-2-[(Z)-prop-1-enyl]cyclohepta-1,3,5-triene
CID 143335391
1-[(1Z)-buta-1,3-dienyl]-2,3,3,6,6-pentamethylcyclohexa-1,4-diene
CID 143982142
1,3,3-trimethyl-6-methylidenecyclohexa-1,4-diene
CID 13425711
4,4,6,6-tetramethyl-1H-cyclohepta[b]pyridine
CID 166120455
2-[(1Z)-buta-1,3-dienyl]-3,5-dimethylcyclohexa-1,3-diene
CID 143422229
2-[(1Z)-buta-1,3-dienyl]-5-[(4-methylphenyl)methyl]cyclopenta-2,4-dien-1-one
CID 89145891
3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-1,4-benzoxazine;ethane
CID 143060410
ethane;2-ethenyl-5,5-dimethyl-3-[(Z)-prop-1-enyl]cyclohepta[b]thiophene 1,1-dioxide
CID 144523460
dimethyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;penta-1,3-diene;titanium(2+)
CID 158789403
3-buta-1,3-dienyl-2-methyl-1H-pyrrole
CID 91256027
1-[(1Z)-buta-1,3-dienyl]-3-methylbenzene
CID 129406214
2-[(1Z)-buta-1,3-dienyl]-3-methyl-1H-pyrrole
CID 89218252

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3,7,7-trimethylcyclohepta-1,3,5-triene?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3,7,7-trimethylcyclohepta-1,3,5-triene (CID 171540710) is 2-[(1Z)-buta-1,3-dienyl]-3,7,7-trimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-3,7,7-trimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-3,7,7-trimethylcyclohepta-1,3,5-triene is C=C/C=C\C1=CC(C)(C)C=CC=C1C.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-3,7,7-trimethylcyclohepta-1,3,5-triene?
The InChIKey is AZLSUYQTMYTQCF-TWGQIWQCSA-N. The full InChI is InChI=1S/C14H18/c1-5-6-9-13-11-14(3,4)10-7-8-12(13)2/h5-11H,1H2,2-4H3/b9-6-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-3,7,7-trimethylcyclohepta-1,3,5-triene?
2-[(1Z)-buta-1,3-dienyl]-3,7,7-trimethylcyclohepta-1,3,5-triene has a molecular weight of 186.30 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-3,7,7-trimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 171540710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).