7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-8,9-dihydro-5H-benzo[7]annulene

C17H20 — CID 142155353

IUPAC7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-8,9-dihydro-5H-benzo[7]annulene
SMILESC=C/C=C\C1=C(C)Cc2ccc(C)cc2CC1
InChIInChI=1S/C17H20/c1-4-5-6-15-9-10-16-11-13(2)7-8-17(16)12-14(15)3/h4-8,11H,1,9-10,12H2,2-3H3/b6-5-
InChIKeyHWTUHXLZTCELQK-WAYWQWQTSA-N
MW224.35 g/mol
LogP4.54
Rot. Bonds2

About 7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-8,9-dihydro-5H-benzo[7]annulene

7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-8,9-dihydro-5H-benzo[7]annulene (PubChem CID 142155353) has the molecular formula C17H20 and a molecular weight of 224.35 g/mol. Its IUPAC name is 7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-8,9-dihydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-8,9-dihydro-5H-benzo[7]annulene
PubChem CID142155353
Molecular FormulaC17H20
Molecular Weight224.35 g/mol
Exact Mass224.16
IUPAC Name7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-8,9-dihydro-5H-benzo[7]annulene
SMILESC=C/C=C\C1=C(C)Cc2ccc(C)cc2CC1
InChIInChI=1S/C17H20/c1-4-5-6-15-9-10-16-11-13(2)7-8-17(16)12-14(15)3/h4-8,11H,1,9-10,12H2,2-3H3/b6-5-
InChIKeyHWTUHXLZTCELQK-WAYWQWQTSA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-8,9-dihydro-5H-benzo[7]annulene with MolForge

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Related Compounds

1-buta-1,3-dienyl-2-methylcycloocta-1,5-diene
CID 173320452
6-methyl-3-methylidene-2,4-dihydro-1H-naphthalene
CID 144794915
2,7-dimethyl-9,10-dihydrophenanthrene
CID 23550290
7-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 55264670
1-[(1Z)-buta-1,3-dienyl]-3-methylbenzene
CID 129406214
(5Z)-1-[(1Z)-buta-1,3-dienyl]-2-methyl-4-methylidene-5-prop-2-enylidenecyclohexene
CID 144783390
6-methyl-2,3-bis[(Z)-prop-1-enyl]-1H-indene
CID 143224667
[2-[(1E)-buta-1,3-dienyl]-4-methylphenyl]methanol
CID 141492715
18-methylpentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(27),2,4,6,9,11,13,15(20),16,18,23,25-dodecaene
CID 143650268
(15Z)-6-methyltricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,15-pentaene
CID 142100998
6,13-dimethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaene
CID 142002529
benzene;buta-1,3-diene;2,7-dimethyl-3,4-dihydro-1H-isoquinoline;prop-1-ene
CID 155698278

Frequently Asked Questions

What is the IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-8,9-dihydro-5H-benzo[7]annulene?
The IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-8,9-dihydro-5H-benzo[7]annulene (CID 142155353) is 7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-8,9-dihydro-5H-benzo[7]annulene.
What is the SMILES notation for 7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-8,9-dihydro-5H-benzo[7]annulene?
The canonical SMILES for 7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-8,9-dihydro-5H-benzo[7]annulene is C=C/C=C\C1=C(C)Cc2ccc(C)cc2CC1.
What is the InChIKey of 7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-8,9-dihydro-5H-benzo[7]annulene?
The InChIKey is HWTUHXLZTCELQK-WAYWQWQTSA-N. The full InChI is InChI=1S/C17H20/c1-4-5-6-15-9-10-16-11-13(2)7-8-17(16)12-14(15)3/h4-8,11H,1,9-10,12H2,2-3H3/b6-5-.
What are the key properties of 7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-8,9-dihydro-5H-benzo[7]annulene?
7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-8,9-dihydro-5H-benzo[7]annulene has a molecular weight of 224.35 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-8,9-dihydro-5H-benzo[7]annulene is sourced from PubChem (CID 142155353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).