acetylene;(1E,9Z,12Z)-11,13-dimethyltricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8(16),9,12-heptaene

C20H20 — CID 144902396

IUPACacetylene;(1E,9Z,12Z)-11,13-dimethyltricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8(16),9,12-heptaene
SMILESC#C.CC1=C/C(C)/C=C\c2cccc3c2C\C(=C/1)C=C3
InChIInChI=1S/C18H18.C2H2/c1-13-6-8-16-4-3-5-17-9-7-15(12-18(16)17)11-14(2)10-13;1-2/h3-11,13H,12H2,1-2H3;1-2H/b8-6-,14-10-,15-11-;
InChIKeyFFYJZXJIJRMHHD-IJNROQDGSA-N
MW260.38 g/mol
LogP5.04
Rot. Bonds

About acetylene;(1E,9Z,12Z)-11,13-dimethyltricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8(16),9,12-heptaene

acetylene;(1E,9Z,12Z)-11,13-dimethyltricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8(16),9,12-heptaene (PubChem CID 144902396) has the molecular formula C20H20 and a molecular weight of 260.38 g/mol. Its IUPAC name is acetylene;(1E,9Z,12Z)-11,13-dimethyltricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8(16),9,12-heptaene.

Molecular Properties

Compound Nameacetylene;(1E,9Z,12Z)-11,13-dimethyltricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8(16),9,12-heptaene
PubChem CID144902396
Molecular FormulaC20H20
Molecular Weight260.38 g/mol
Exact Mass260.16
IUPAC Nameacetylene;(1E,9Z,12Z)-11,13-dimethyltricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8(16),9,12-heptaene
SMILESC#C.CC1=C/C(C)/C=C\c2cccc3c2C\C(=C/1)C=C3
InChIInChI=1S/C18H18.C2H2/c1-13-6-8-16-4-3-5-17-9-7-15(12-18(16)17)11-14(2)10-13;1-2/h3-11,13H,12H2,1-2H3;1-2H/b8-6-,14-10-,15-11-;
InChIKeyFFYJZXJIJRMHHD-IJNROQDGSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.38
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1E,9Z,12Z)-11,13-dimethyltricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8(16),9,12-heptaene
CID 144902397
2,6-dimethyl-2,6-dihydroanthracene
CID 58792602
2-methyl-8-propyl-1,2-dihydronaphthalene
CID 142934996
7-methyl-1-[2-(7-methyl-1H-inden-1-yl)ethyl]-1H-indene
CID 22482576
(1Z,6Z)-1,5,7-trimethylcycloocta-1,3,6-triene
CID 143333898
ethane;7-methyl-7H-cyclohepta[b]pyridine
CID 143091378
8-bromo-2,3-dimethyl-1,2-dihydronaphthalene
CID 143486555
5-methyl-4,5-dihydroacenaphthylene
CID 144601086
2-methyl-4-(2-methylinden-4-ylidene)indene
CID 166038556
7H-benzo[7]annulen-7-ol
CID 130126400
acenaphthylene;ethane
CID 54237459
9-methyl-2,3,9,12-tetrahydrochrysene
CID 174829111

Frequently Asked Questions

What is the IUPAC name of acetylene;(1E,9Z,12Z)-11,13-dimethyltricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8(16),9,12-heptaene?
The IUPAC name of acetylene;(1E,9Z,12Z)-11,13-dimethyltricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8(16),9,12-heptaene (CID 144902396) is acetylene;(1E,9Z,12Z)-11,13-dimethyltricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8(16),9,12-heptaene.
What is the SMILES notation for acetylene;(1E,9Z,12Z)-11,13-dimethyltricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8(16),9,12-heptaene?
The canonical SMILES for acetylene;(1E,9Z,12Z)-11,13-dimethyltricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8(16),9,12-heptaene is C#C.CC1=C/C(C)/C=C\c2cccc3c2C\C(=C/1)C=C3.
What is the InChIKey of acetylene;(1E,9Z,12Z)-11,13-dimethyltricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8(16),9,12-heptaene?
The InChIKey is FFYJZXJIJRMHHD-IJNROQDGSA-N. The full InChI is InChI=1S/C18H18.C2H2/c1-13-6-8-16-4-3-5-17-9-7-15(12-18(16)17)11-14(2)10-13;1-2/h3-11,13H,12H2,1-2H3;1-2H/b8-6-,14-10-,15-11-;.
What are the key properties of acetylene;(1E,9Z,12Z)-11,13-dimethyltricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8(16),9,12-heptaene?
acetylene;(1E,9Z,12Z)-11,13-dimethyltricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8(16),9,12-heptaene has a molecular weight of 260.38 g/mol, XLogP of 5.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(1E,9Z,12Z)-11,13-dimethyltricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8(16),9,12-heptaene is sourced from PubChem (CID 144902396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).