but-2-yne;(3Z,5Z)-1,2,3,4,5,6,7,8-octamethylcycloocta-1,3,5,7-tetraene

C20H30 — CID 162199007

IUPACbut-2-yne;(3Z,5Z)-1,2,3,4,5,6,7,8-octamethylcycloocta-1,3,5,7-tetraene
SMILESCC#CC.CC1=C(C)/C(C)=C(C)\C(C)=C(\C)C(C)=C1C
InChIInChI=1S/C16H24.C4H6/c1-9-10(2)12(4)14(6)16(8)15(7)13(5)11(9)3;1-3-4-2/h1-8H3;1-2H3/b10-9-,11-9-,12-10-,13-11?,14-12?,15-13?,16-14?,16-15?;
InChIKeyZRIFYYPNWKRUIX-NEZVSMQVSA-N
MW270.46 g/mol
LogP6.38
Rot. Bonds

About but-2-yne;(3Z,5Z)-1,2,3,4,5,6,7,8-octamethylcycloocta-1,3,5,7-tetraene

but-2-yne;(3Z,5Z)-1,2,3,4,5,6,7,8-octamethylcycloocta-1,3,5,7-tetraene (PubChem CID 162199007) has the molecular formula C20H30 and a molecular weight of 270.46 g/mol. Its IUPAC name is but-2-yne;(3Z,5Z)-1,2,3,4,5,6,7,8-octamethylcycloocta-1,3,5,7-tetraene.

Molecular Properties

Compound Namebut-2-yne;(3Z,5Z)-1,2,3,4,5,6,7,8-octamethylcycloocta-1,3,5,7-tetraene
PubChem CID162199007
Molecular FormulaC20H30
Molecular Weight270.46 g/mol
Exact Mass270.23
IUPAC Namebut-2-yne;(3Z,5Z)-1,2,3,4,5,6,7,8-octamethylcycloocta-1,3,5,7-tetraene
SMILESCC#CC.CC1=C(C)/C(C)=C(C)\C(C)=C(\C)C(C)=C1C
InChIInChI=1S/C16H24.C4H6/c1-9-10(2)12(4)14(6)16(8)15(7)13(5)11(9)3;1-3-4-2/h1-8H3;1-2H3/b10-9-,11-9-,12-10-,13-11?,14-12?,15-13?,16-14?,16-15?;
InChIKeyZRIFYYPNWKRUIX-NEZVSMQVSA-N
XLogP6.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze but-2-yne;(3Z,5Z)-1,2,3,4,5,6,7,8-octamethylcycloocta-1,3,5,7-tetraene with MolForge

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Launch Full Analysis

Related Compounds

Octamethylcyclooctatetraene
CID 12750030
(4E,6E)-4,5,6,7-tetramethyldeca-4,6-dien-2,8-diyne
CID 12461986
(5E,7E)-2,2,5,6,7,8,11,11-octamethyldodeca-5,7-dien-3,9-diyne
CID 12461987
(5Z,7Z)-2,2,5,6,7,8,11,11-octamethyldodeca-5,7-dien-3,9-diyne
CID 12461988
Octaethynylcyclooctatetraene
CID 100965113
5,6,11,12-Tetra(propan-2-ylidene)cyclododeca-1,3,7,9-tetrayne
CID 154721066
5,6,11,12,17,18-Hexa(propan-2-ylidene)cyclooctadeca-1,3,7,9,13,15-hexayne
CID 154721470
3,12-Diethynyl-2,13-dimethyl-7,8-dimethylidene-4,11-di(propan-2-ylidene)tetradeca-2,12-dien-5,9-diyne
CID 154721471
(1Z,3Z,5Z,7Z)-1,2,4,6-tetramethyl-3,5,7,8-tetrakis(prop-1-ynyl)cycloocta-1,3,5,7-tetraene
CID 22949792
(1Z,3Z,5Z,7Z)-1,2,4,7-tetramethyl-3,5,6,8-tetrakis(prop-1-ynyl)cycloocta-1,3,5,7-tetraene
CID 22949794
(1Z,3Z,5Z,7Z)-1,2,5,6-tetramethyl-3,4,7,8-tetrakis(prop-1-ynyl)cycloocta-1,3,5,7-tetraene
CID 22949795
(1Z,3Z,5Z,7Z)-1,3,5,7-tetramethyl-2,4,6,8-tetrakis(prop-1-ynyl)cycloocta-1,3,5,7-tetraene
CID 22949796

Frequently Asked Questions

What is the IUPAC name of but-2-yne;(3Z,5Z)-1,2,3,4,5,6,7,8-octamethylcycloocta-1,3,5,7-tetraene?
The IUPAC name of but-2-yne;(3Z,5Z)-1,2,3,4,5,6,7,8-octamethylcycloocta-1,3,5,7-tetraene (CID 162199007) is but-2-yne;(3Z,5Z)-1,2,3,4,5,6,7,8-octamethylcycloocta-1,3,5,7-tetraene.
What is the SMILES notation for but-2-yne;(3Z,5Z)-1,2,3,4,5,6,7,8-octamethylcycloocta-1,3,5,7-tetraene?
The canonical SMILES for but-2-yne;(3Z,5Z)-1,2,3,4,5,6,7,8-octamethylcycloocta-1,3,5,7-tetraene is CC#CC.CC1=C(C)/C(C)=C(C)\C(C)=C(\C)C(C)=C1C.
What is the InChIKey of but-2-yne;(3Z,5Z)-1,2,3,4,5,6,7,8-octamethylcycloocta-1,3,5,7-tetraene?
The InChIKey is ZRIFYYPNWKRUIX-NEZVSMQVSA-N. The full InChI is InChI=1S/C16H24.C4H6/c1-9-10(2)12(4)14(6)16(8)15(7)13(5)11(9)3;1-3-4-2/h1-8H3;1-2H3/b10-9-,11-9-,12-10-,13-11?,14-12?,15-13?,16-14?,16-15?;.
What are the key properties of but-2-yne;(3Z,5Z)-1,2,3,4,5,6,7,8-octamethylcycloocta-1,3,5,7-tetraene?
but-2-yne;(3Z,5Z)-1,2,3,4,5,6,7,8-octamethylcycloocta-1,3,5,7-tetraene has a molecular weight of 270.46 g/mol, XLogP of 6.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne;(3Z,5Z)-1,2,3,4,5,6,7,8-octamethylcycloocta-1,3,5,7-tetraene is sourced from PubChem (CID 162199007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).