1-[(1Z)-buta-1,3-dienyl]-2,3,3,6,6-pentamethylcyclohexa-1,4-diene

C15H22 — CID 143982142

IUPAC1-[(1Z)-buta-1,3-dienyl]-2,3,3,6,6-pentamethylcyclohexa-1,4-diene
SMILESC=C/C=C\C1=C(C)C(C)(C)C=CC1(C)C
InChIInChI=1S/C15H22/c1-7-8-9-13-12(2)14(3,4)10-11-15(13,5)6/h7-11H,1H2,2-6H3/b9-8-
InChIKeyGEPGQWWOECNYSZ-HJWRWDBZSA-N
MW202.34 g/mol
LogP4.67
Rot. Bonds2

About 1-[(1Z)-buta-1,3-dienyl]-2,3,3,6,6-pentamethylcyclohexa-1,4-diene

1-[(1Z)-buta-1,3-dienyl]-2,3,3,6,6-pentamethylcyclohexa-1,4-diene (PubChem CID 143982142) has the molecular formula C15H22 and a molecular weight of 202.34 g/mol. Its IUPAC name is 1-[(1Z)-buta-1,3-dienyl]-2,3,3,6,6-pentamethylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1-[(1Z)-buta-1,3-dienyl]-2,3,3,6,6-pentamethylcyclohexa-1,4-diene
PubChem CID143982142
Molecular FormulaC15H22
Molecular Weight202.34 g/mol
Exact Mass202.17
IUPAC Name1-[(1Z)-buta-1,3-dienyl]-2,3,3,6,6-pentamethylcyclohexa-1,4-diene
SMILESC=C/C=C\C1=C(C)C(C)(C)C=CC1(C)C
InChIInChI=1S/C15H22/c1-7-8-9-13-12(2)14(3,4)10-11-15(13,5)6/h7-11H,1H2,2-6H3/b9-8-
InChIKeyGEPGQWWOECNYSZ-HJWRWDBZSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[(1Z)-buta-1,3-dienyl]-3,7,7-trimethylcyclohepta-1,3,5-triene
CID 171540710
2'-[(1Z)-buta-1,3-dienyl]-3'-methylspiro[fluorene-9,1'-indene]
CID 154561467
2-[3'-[(1Z)-buta-1,3-dienyl]-2',4',4'-trimethylspiro[fluorene-9,1'-naphthalene]-3-yl]furan
CID 166995728
2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene
CID 153369354
1-[4,7-bis[(1Z)-buta-1,3-dienyl]-1,9-bis(ethenyl)-3,6,8-trimethylspiro[4.4]nona-1,3,6,8-tetraen-2-yl]-N-methylmethanimine
CID 126513612
2-[(1Z)-buta-1,3-dienyl]-3-methyl-1,1-diphenylindene;ethane
CID 144939111
(6S)-5-[(1Z)-buta-1,3-dienyl]-4,7,7-trimethylspiro[2.4]hept-4-en-6-amine
CID 166915033
dimethyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;penta-1,3-diene;titanium(2+)
CID 158789403
(2'E,3'Z)-2-[(1Z)-buta-1,3-dienyl]-2',3'-di(ethylidene)-1-methylspiro[cyclopentene-3,1'-indene]
CID 143027775
2,5-bis[(1Z)-buta-1,3-dienyl]-1,3,4-trimethylpyrrole
CID 134478719
2-[(1Z)-buta-1,3-dienyl]-3-methylcyclohexa-2,5-diene-1,4-dione
CID 146361044
3-buta-1,3-dienyl-2-methyl-1H-pyrrole
CID 91256027

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-buta-1,3-dienyl]-2,3,3,6,6-pentamethylcyclohexa-1,4-diene?
The IUPAC name of 1-[(1Z)-buta-1,3-dienyl]-2,3,3,6,6-pentamethylcyclohexa-1,4-diene (CID 143982142) is 1-[(1Z)-buta-1,3-dienyl]-2,3,3,6,6-pentamethylcyclohexa-1,4-diene.
What is the SMILES notation for 1-[(1Z)-buta-1,3-dienyl]-2,3,3,6,6-pentamethylcyclohexa-1,4-diene?
The canonical SMILES for 1-[(1Z)-buta-1,3-dienyl]-2,3,3,6,6-pentamethylcyclohexa-1,4-diene is C=C/C=C\C1=C(C)C(C)(C)C=CC1(C)C.
What is the InChIKey of 1-[(1Z)-buta-1,3-dienyl]-2,3,3,6,6-pentamethylcyclohexa-1,4-diene?
The InChIKey is GEPGQWWOECNYSZ-HJWRWDBZSA-N. The full InChI is InChI=1S/C15H22/c1-7-8-9-13-12(2)14(3,4)10-11-15(13,5)6/h7-11H,1H2,2-6H3/b9-8-.
What are the key properties of 1-[(1Z)-buta-1,3-dienyl]-2,3,3,6,6-pentamethylcyclohexa-1,4-diene?
1-[(1Z)-buta-1,3-dienyl]-2,3,3,6,6-pentamethylcyclohexa-1,4-diene has a molecular weight of 202.34 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-buta-1,3-dienyl]-2,3,3,6,6-pentamethylcyclohexa-1,4-diene is sourced from PubChem (CID 143982142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).