3-but-2-en-2-yl-8-methylcycloocta-1,3,5-triene

C13H18 — CID 123382258

IUPAC3-but-2-en-2-yl-8-methylcycloocta-1,3,5-triene
SMILESCC=C(C)C1=CC=CCC(C)C=C1
InChIInChI=1S/C13H18/c1-4-12(3)13-8-6-5-7-11(2)9-10-13/h4-6,8-11H,7H2,1-3H3
InChIKeyULIRBGZIHLLUMB-UHFFFAOYSA-N
MW174.29 g/mol
LogP4.03
Rot. Bonds1

About 3-but-2-en-2-yl-8-methylcycloocta-1,3,5-triene

3-but-2-en-2-yl-8-methylcycloocta-1,3,5-triene (PubChem CID 123382258) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is 3-but-2-en-2-yl-8-methylcycloocta-1,3,5-triene.

Molecular Properties

Compound Name3-but-2-en-2-yl-8-methylcycloocta-1,3,5-triene
PubChem CID123382258
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Name3-but-2-en-2-yl-8-methylcycloocta-1,3,5-triene
SMILESCC=C(C)C1=CC=CCC(C)C=C1
InChIInChI=1S/C13H18/c1-4-12(3)13-8-6-5-7-11(2)9-10-13/h4-6,8-11H,7H2,1-3H3
InChIKeyULIRBGZIHLLUMB-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 91114782
cyclohepta-1,3,6-trien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)methanone;ethane
CID 144610959
5-methyl-2-pent-2-en-3-ylcyclohexa-1,3-diene
CID 123584531
(E)-2-[(3S)-3-methylcyclohexa-1,5-dien-1-yl]prop-1-en-1-amine
CID 144638318
3-methylcyclobutene;sulfane
CID 90110313
(1E,3E,8E,10Z,14E)-3,12-dimethyl-5,7-dimethylidene-6-thia-2-azabicyclo[7.7.0]hexadeca-1(16),3,8,10,14-pentaene
CID 174134424
2-(2-cyclohexa-2,4-dien-1-ylethenyl)-5-methylcyclohexa-1,3-diene
CID 123434042
6-methyl-1-[(3Z)-3-prop-1-en-2-ylpenta-1,3-dien-2-yl]cyclohexa-1,3-diene
CID 144719031
4-methylcyclohepta-2,6-dien-1-imine
CID 123434300
6-methyl-1-propan-2-ylcyclohexa-1,3-diene
CID 22481425
1-[6-[(5Z)-4-methylhepta-2,5-dien-4-yl]cyclohexa-1,3-dien-1-yl]-N-propan-2-ylethanimine
CID 166804761
1-(4-methylcyclohexa-1,5-dien-1-yl)ethylbenzene
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Frequently Asked Questions

What is the IUPAC name of 3-but-2-en-2-yl-8-methylcycloocta-1,3,5-triene?
The IUPAC name of 3-but-2-en-2-yl-8-methylcycloocta-1,3,5-triene (CID 123382258) is 3-but-2-en-2-yl-8-methylcycloocta-1,3,5-triene.
What is the SMILES notation for 3-but-2-en-2-yl-8-methylcycloocta-1,3,5-triene?
The canonical SMILES for 3-but-2-en-2-yl-8-methylcycloocta-1,3,5-triene is CC=C(C)C1=CC=CCC(C)C=C1.
What is the InChIKey of 3-but-2-en-2-yl-8-methylcycloocta-1,3,5-triene?
The InChIKey is ULIRBGZIHLLUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18/c1-4-12(3)13-8-6-5-7-11(2)9-10-13/h4-6,8-11H,7H2,1-3H3.
What are the key properties of 3-but-2-en-2-yl-8-methylcycloocta-1,3,5-triene?
3-but-2-en-2-yl-8-methylcycloocta-1,3,5-triene has a molecular weight of 174.29 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-en-2-yl-8-methylcycloocta-1,3,5-triene is sourced from PubChem (CID 123382258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).