3-[(1Z)-buta-1,3-dienyl]-2-methyltricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene

C18H20 — CID 143323284

IUPAC3-[(1Z)-buta-1,3-dienyl]-2-methyltricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene
SMILESC=C/C=C\C1=C(C)C2CCCCc3cccc1c32
InChIInChI=1S/C18H20/c1-3-4-10-15-13(2)16-11-6-5-8-14-9-7-12-17(15)18(14)16/h3-4,7,9-10,12,16H,1,5-6,8,11H2,2H3/b10-4-
InChIKeyGBKSAQGSZVIGJY-WMZJFQQLSA-N
MW236.36 g/mol
LogP5.03
Rot. Bonds2

About 3-[(1Z)-buta-1,3-dienyl]-2-methyltricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene

3-[(1Z)-buta-1,3-dienyl]-2-methyltricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene (PubChem CID 143323284) has the molecular formula C18H20 and a molecular weight of 236.36 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-2-methyltricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-2-methyltricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene
PubChem CID143323284
Molecular FormulaC18H20
Molecular Weight236.36 g/mol
Exact Mass236.16
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-2-methyltricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene
SMILESC=C/C=C\C1=C(C)C2CCCCc3cccc1c32
InChIInChI=1S/C18H20/c1-3-4-10-15-13(2)16-11-6-5-8-14-9-7-12-17(15)18(14)16/h3-4,7,9-10,12,16H,1,5-6,8,11H2,2H3/b10-4-
InChIKeyGBKSAQGSZVIGJY-WMZJFQQLSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.36
LogP ≤ 55.03
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

1-[(1Z)-buta-1,3-dienyl]-2,3-dimethylcyclohexene
CID 144706581
1,2,3,12b-tetrahydrobenzo[k]fluoranthene
CID 615141
1-ethenyl-7-methyl-2,3-dihydro-1H-indene
CID 13253200
2-[(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl)methyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione
CID 118593696
3-[(1Z)-buta-1,3-dienyl]-1-methoxy-2-methyl-1,4-dihydronaphthalene
CID 88901355
8-methyl-1,2,3,4-tetrahydronaphthalene-1-thiol
CID 153397190
1,7-dimethoxy-2,3-dihydro-1H-indene
CID 139893728
4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 130067141
ethyl 1,2,3,9b-tetrahydroacenaphthyleno[1,2-d][1,2]oxazole-9-carboxylate
CID 57082216
8-(ethylamino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 105445416
2-methyl-6-(1,2,3,4-tetrahydronaphthalen-1-yl)phenol
CID 13136042
(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 147920349

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-methyltricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-methyltricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene (CID 143323284) is 3-[(1Z)-buta-1,3-dienyl]-2-methyltricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-2-methyltricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-2-methyltricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene is C=C/C=C\C1=C(C)C2CCCCc3cccc1c32.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-2-methyltricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene?
The InChIKey is GBKSAQGSZVIGJY-WMZJFQQLSA-N. The full InChI is InChI=1S/C18H20/c1-3-4-10-15-13(2)16-11-6-5-8-14-9-7-12-17(15)18(14)16/h3-4,7,9-10,12,16H,1,5-6,8,11H2,2H3/b10-4-.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-2-methyltricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene?
3-[(1Z)-buta-1,3-dienyl]-2-methyltricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene has a molecular weight of 236.36 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-2-methyltricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene is sourced from PubChem (CID 143323284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).