1-methyl-2-oct-1-ynylcyclobutene

C13H20 — CID 10773623

IUPAC1-methyl-2-oct-1-ynylcyclobutene
SMILESCCCCCCC#CC1=C(C)CC1
InChIInChI=1S/C13H20/c1-3-4-5-6-7-8-9-13-11-10-12(13)2/h3-7,10-11H2,1-2H3
InChIKeyNDIMTFPLTVJISG-UHFFFAOYSA-N
MW176.30 g/mol
LogP4.07
Rot. Bonds4

About 1-methyl-2-oct-1-ynylcyclobutene

1-methyl-2-oct-1-ynylcyclobutene (PubChem CID 10773623) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 1-methyl-2-oct-1-ynylcyclobutene.

Molecular Properties

Compound Name1-methyl-2-oct-1-ynylcyclobutene
PubChem CID10773623
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name1-methyl-2-oct-1-ynylcyclobutene
SMILESCCCCCCC#CC1=C(C)CC1
InChIInChI=1S/C13H20/c1-3-4-5-6-7-8-9-13-11-10-12(13)2/h3-7,10-11H2,1-2H3
InChIKeyNDIMTFPLTVJISG-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

8-Hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne
CID 11984056
(7Z)-7,8-dimethyl-7-tetradecene-1,13-diyne
CID 13356668
7-Hex-1-ynyl-8-pentyltetradec-7-en-5,9-diyne
CID 135010410
7-Hex-1-ynyl-8-pentylpentadec-7-en-5,9-diyne
CID 135010414
(Z)-8-hex-1-ynyl-7-pentylpentadec-7-en-5,9-diyne
CID 135010418
(E)-8-hex-1-ynyl-7-pentylpentadec-7-en-5,9-diyne
CID 135010419
8-Hept-1-ynyl-7-pentylpentadec-7-en-5,9-diyne
CID 135010421
(Z)-8-hex-1-ynyl-9-pentylhexadec-8-en-6,10-diyne
CID 135010422
(E)-8-hex-1-ynyl-9-pentylhexadec-8-en-6,10-diyne
CID 135010423
1,2-Bis(pent-1-ynyl)cyclopentene
CID 11127301
(E)-5,6-diethyldec-5-en-3,7-diyne
CID 101280147
6-Ethyl-7-methylnon-6-en-2,4-diyne
CID 58028410

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oct-1-ynylcyclobutene?
The IUPAC name of 1-methyl-2-oct-1-ynylcyclobutene (CID 10773623) is 1-methyl-2-oct-1-ynylcyclobutene.
What is the SMILES notation for 1-methyl-2-oct-1-ynylcyclobutene?
The canonical SMILES for 1-methyl-2-oct-1-ynylcyclobutene is CCCCCCC#CC1=C(C)CC1.
What is the InChIKey of 1-methyl-2-oct-1-ynylcyclobutene?
The InChIKey is NDIMTFPLTVJISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-3-4-5-6-7-8-9-13-11-10-12(13)2/h3-7,10-11H2,1-2H3.
What are the key properties of 1-methyl-2-oct-1-ynylcyclobutene?
1-methyl-2-oct-1-ynylcyclobutene has a molecular weight of 176.30 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oct-1-ynylcyclobutene is sourced from PubChem (CID 10773623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).