ethane;1-ethyl-2-[2-(2-methylphenyl)ethynyl]benzene;2-methylhexa-1,5-diene;1-(2-methylpentan-2-yl)-4-prop-1-en-2-ylbenzene

C43H62 — CID 145157324

IUPACethane;1-ethyl-2-[2-(2-methylphenyl)ethynyl]benzene;2-methylhexa-1,5-diene;1-(2-methylpentan-2-yl)-4-prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccc(C(C)(C)CCC)cc1.C=CCCC(=C)C.CC.CC.CCc1ccccc1C#Cc1ccccc1C
InChIInChI=1S/C17H16.C15H22.C7H12.2C2H6/c1-3-15-9-6-7-11-17(15)13-12-16-10-5-4-8-14(16)2;1-6-11-15(4,5)14-9-7-13(8-10-14)12(2)3;1-4-5-6-7(2)3;2*1-2/h4-11H,3H2,1-2H3;7-10H,2,6,11H2,1,3-5H3;4H,1-2,5-6H2,3H3;2*1-2H3
InChIKeyCHWCZWLPZQKXLO-UHFFFAOYSA-N
MW578.97 g/mol
LogP13.34
Rot. Bonds8

About ethane;1-ethyl-2-[2-(2-methylphenyl)ethynyl]benzene;2-methylhexa-1,5-diene;1-(2-methylpentan-2-yl)-4-prop-1-en-2-ylbenzene

ethane;1-ethyl-2-[2-(2-methylphenyl)ethynyl]benzene;2-methylhexa-1,5-diene;1-(2-methylpentan-2-yl)-4-prop-1-en-2-ylbenzene (PubChem CID 145157324) has the molecular formula C43H62 and a molecular weight of 578.97 g/mol. Its IUPAC name is ethane;1-ethyl-2-[2-(2-methylphenyl)ethynyl]benzene;2-methylhexa-1,5-diene;1-(2-methylpentan-2-yl)-4-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Nameethane;1-ethyl-2-[2-(2-methylphenyl)ethynyl]benzene;2-methylhexa-1,5-diene;1-(2-methylpentan-2-yl)-4-prop-1-en-2-ylbenzene
PubChem CID145157324
Molecular FormulaC43H62
Molecular Weight578.97 g/mol
Exact Mass578.49
IUPAC Nameethane;1-ethyl-2-[2-(2-methylphenyl)ethynyl]benzene;2-methylhexa-1,5-diene;1-(2-methylpentan-2-yl)-4-prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccc(C(C)(C)CCC)cc1.C=CCCC(=C)C.CC.CC.CCc1ccccc1C#Cc1ccccc1C
InChIInChI=1S/C17H16.C15H22.C7H12.2C2H6/c1-3-15-9-6-7-11-17(15)13-12-16-10-5-4-8-14(16)2;1-6-11-15(4,5)14-9-7-13(8-10-14)12(2)3;1-4-5-6-7(2)3;2*1-2/h4-11H,3H2,1-2H3;7-10H,2,6,11H2,1,3-5H3;4H,1-2,5-6H2,3H3;2*1-2H3
InChIKeyCHWCZWLPZQKXLO-UHFFFAOYSA-N
XLogP13.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.97
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-1,2-dimethylbenzene;1,2-dimethyl-4-prop-1-en-2-ylbenzene;ethane;1-ethyl-2-methylbenzene
CID 142057548
1-(4-prop-1-en-2-ylphenyl)pent-4-en-1-one
CID 177043900
2,5-dimethyl-5-propyloct-1-ene;ethane;1-ethyl-2-methylbenzene;2-methylquinoxaline
CID 144938292
ethane;2-ethynyl-N-methyl-N-[(2-methylphenyl)methyl]aniline;N-[3-(4-prop-1-en-2-ylphenyl)pentyl]hexa-1,5-dien-2-amine
CID 145157303
2-methyl-2-[(2-methylphenyl)methyl]pentanoic acid
CID 62738371
ethenamine;prop-1-en-2-ylbenzene
CID 172805831
ethane;2-methylhexa-1,5-diene;molecular hydrogen
CID 144513072
ethane;tris(prop-1-en-2-ylbenzene)
CID 161299444
3-(2-methylphenyl)prop-2-ynoic acid
CID 12754024
2,4-dimethylpenta-1,3-diene;ethane;2-ethyl-1,4-dimethylbenzene;2-methylbut-1-ene;4-methylpent-1-ene;2-pentylbenzonitrile
CID 143316814
acetic acid;1-ethyl-2-methylbenzene
CID 67948051
3-methyl-3-phenylhept-6-en-2-one
CID 101199283

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-2-[2-(2-methylphenyl)ethynyl]benzene;2-methylhexa-1,5-diene;1-(2-methylpentan-2-yl)-4-prop-1-en-2-ylbenzene?
The IUPAC name of ethane;1-ethyl-2-[2-(2-methylphenyl)ethynyl]benzene;2-methylhexa-1,5-diene;1-(2-methylpentan-2-yl)-4-prop-1-en-2-ylbenzene (CID 145157324) is ethane;1-ethyl-2-[2-(2-methylphenyl)ethynyl]benzene;2-methylhexa-1,5-diene;1-(2-methylpentan-2-yl)-4-prop-1-en-2-ylbenzene.
What is the SMILES notation for ethane;1-ethyl-2-[2-(2-methylphenyl)ethynyl]benzene;2-methylhexa-1,5-diene;1-(2-methylpentan-2-yl)-4-prop-1-en-2-ylbenzene?
The canonical SMILES for ethane;1-ethyl-2-[2-(2-methylphenyl)ethynyl]benzene;2-methylhexa-1,5-diene;1-(2-methylpentan-2-yl)-4-prop-1-en-2-ylbenzene is C=C(C)c1ccc(C(C)(C)CCC)cc1.C=CCCC(=C)C.CC.CC.CCc1ccccc1C#Cc1ccccc1C.
What is the InChIKey of ethane;1-ethyl-2-[2-(2-methylphenyl)ethynyl]benzene;2-methylhexa-1,5-diene;1-(2-methylpentan-2-yl)-4-prop-1-en-2-ylbenzene?
The InChIKey is CHWCZWLPZQKXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16.C15H22.C7H12.2C2H6/c1-3-15-9-6-7-11-17(15)13-12-16-10-5-4-8-14(16)2;1-6-11-15(4,5)14-9-7-13(8-10-14)12(2)3;1-4-5-6-7(2)3;2*1-2/h4-11H,3H2,1-2H3;7-10H,2,6,11H2,1,3-5H3;4H,1-2,5-6H2,3H3;2*1-2H3.
What are the key properties of ethane;1-ethyl-2-[2-(2-methylphenyl)ethynyl]benzene;2-methylhexa-1,5-diene;1-(2-methylpentan-2-yl)-4-prop-1-en-2-ylbenzene?
ethane;1-ethyl-2-[2-(2-methylphenyl)ethynyl]benzene;2-methylhexa-1,5-diene;1-(2-methylpentan-2-yl)-4-prop-1-en-2-ylbenzene has a molecular weight of 578.97 g/mol, XLogP of 13.34, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-2-[2-(2-methylphenyl)ethynyl]benzene;2-methylhexa-1,5-diene;1-(2-methylpentan-2-yl)-4-prop-1-en-2-ylbenzene is sourced from PubChem (CID 145157324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).