2,3-dimethylbut-1-ene;1-[(3Z,6E,8Z)-2,6-dimethyl-5-methylidenedeca-1,3,6,8-tetraen-3-yl]-2-methylbenzene;ethane;1-ethyl-4-methylbenzene

C39H60 — CID 166131621

IUPAC2,3-dimethylbut-1-ene;1-[(3Z,6E,8Z)-2,6-dimethyl-5-methylidenedeca-1,3,6,8-tetraen-3-yl]-2-methylbenzene;ethane;1-ethyl-4-methylbenzene
SMILESC=C(/C=C(\C(=C)C)c1ccccc1C)/C(C)=C/C=C\C.C=C(C)C(C)C.CC.CC.CCc1ccc(C)cc1
InChIInChI=1S/C20H24.C9H12.C6H12.2C2H6/c1-7-8-11-16(4)18(6)14-20(15(2)3)19-13-10-9-12-17(19)5;1-3-9-6-4-8(2)5-7-9;1-5(2)6(3)4;2*1-2/h7-14H,2,6H2,1,3-5H3;4-7H,3H2,1-2H3;6H,1H2,2-4H3;2*1-2H3/b8-7-,16-11+,20-14-;;;;
InChIKeyPGPDWHYDCWPSBM-YKTNYMMFSA-N
MW528.91 g/mol
LogP12.86
Rot. Bonds7

About 2,3-dimethylbut-1-ene;1-[(3Z,6E,8Z)-2,6-dimethyl-5-methylidenedeca-1,3,6,8-tetraen-3-yl]-2-methylbenzene;ethane;1-ethyl-4-methylbenzene

2,3-dimethylbut-1-ene;1-[(3Z,6E,8Z)-2,6-dimethyl-5-methylidenedeca-1,3,6,8-tetraen-3-yl]-2-methylbenzene;ethane;1-ethyl-4-methylbenzene (PubChem CID 166131621) has the molecular formula C39H60 and a molecular weight of 528.91 g/mol. Its IUPAC name is 2,3-dimethylbut-1-ene;1-[(3Z,6E,8Z)-2,6-dimethyl-5-methylidenedeca-1,3,6,8-tetraen-3-yl]-2-methylbenzene;ethane;1-ethyl-4-methylbenzene.

Molecular Properties

Compound Name2,3-dimethylbut-1-ene;1-[(3Z,6E,8Z)-2,6-dimethyl-5-methylidenedeca-1,3,6,8-tetraen-3-yl]-2-methylbenzene;ethane;1-ethyl-4-methylbenzene
PubChem CID166131621
Molecular FormulaC39H60
Molecular Weight528.91 g/mol
Exact Mass528.47
IUPAC Name2,3-dimethylbut-1-ene;1-[(3Z,6E,8Z)-2,6-dimethyl-5-methylidenedeca-1,3,6,8-tetraen-3-yl]-2-methylbenzene;ethane;1-ethyl-4-methylbenzene
SMILESC=C(/C=C(\C(=C)C)c1ccccc1C)/C(C)=C/C=C\C.C=C(C)C(C)C.CC.CC.CCc1ccc(C)cc1
InChIInChI=1S/C20H24.C9H12.C6H12.2C2H6/c1-7-8-11-16(4)18(6)14-20(15(2)3)19-13-10-9-12-17(19)5;1-3-9-6-4-8(2)5-7-9;1-5(2)6(3)4;2*1-2/h7-14H,2,6H2,1,3-5H3;4-7H,3H2,1-2H3;6H,1H2,2-4H3;2*1-2H3/b8-7-,16-11+,20-14-;;;;
InChIKeyPGPDWHYDCWPSBM-YKTNYMMFSA-N
XLogP12.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.91
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethylbut-3-enyl)-4-methylbenzene;ethane;1-ethyl-4-methylbenzene;2-methylprop-1-ene
CID 177337265
ethane;1-ethyl-4-methylbenzene;prop-1-ene
CID 143347591
2,3-dimethylbut-2-ene;diphenylmethanamine;ethane;ethene;1-ethyl-4-methylbenzene;formaldehyde;3-methyl-1-(2-methylphenyl)but-2-en-1-imine
CID 143440815
1-methyl-2-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]benzene
CID 144990301
1-hepta-1,3,5-trien-3-yl-2-methylbenzene
CID 123500463
1-methyl-2-[(Z)-5-methyl-4-methylidenehex-2-en-2-yl]benzene
CID 163229113
ethane;ethanethial;1-[(2Z,5E,7Z)-4-ethyl-5-methylnona-2,5,7-trien-3-yl]-2-methylbenzene;methanamine
CID 142305255
1-[4-[4-[(3Z)-5-methyl-4-(2-methylphenyl)hexa-1,3,5-trien-2-yl]phenyl]phenyl]ethanone
CID 145465219
ethane;1-methyl-4-[(2Z)-2-prop-1-en-2-ylpenta-2,4-dienyl]benzene
CID 166162236
1-ethyl-4-methylbenzene;(Z)-1-methylimino-3-[[3-methyl-1-(2-methylphenyl)but-2-enylidene]amino]but-2-ene-2-thiol;1-methylnaphthalene;2-methylprop-1-ene
CID 143441421
1-[(E)-but-2-en-2-yl]-2-methylbenzene
CID 12835573
ethylbenzene;1-ethyl-4-methylbenzene;propane
CID 160625021

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbut-1-ene;1-[(3Z,6E,8Z)-2,6-dimethyl-5-methylidenedeca-1,3,6,8-tetraen-3-yl]-2-methylbenzene;ethane;1-ethyl-4-methylbenzene?
The IUPAC name of 2,3-dimethylbut-1-ene;1-[(3Z,6E,8Z)-2,6-dimethyl-5-methylidenedeca-1,3,6,8-tetraen-3-yl]-2-methylbenzene;ethane;1-ethyl-4-methylbenzene (CID 166131621) is 2,3-dimethylbut-1-ene;1-[(3Z,6E,8Z)-2,6-dimethyl-5-methylidenedeca-1,3,6,8-tetraen-3-yl]-2-methylbenzene;ethane;1-ethyl-4-methylbenzene.
What is the SMILES notation for 2,3-dimethylbut-1-ene;1-[(3Z,6E,8Z)-2,6-dimethyl-5-methylidenedeca-1,3,6,8-tetraen-3-yl]-2-methylbenzene;ethane;1-ethyl-4-methylbenzene?
The canonical SMILES for 2,3-dimethylbut-1-ene;1-[(3Z,6E,8Z)-2,6-dimethyl-5-methylidenedeca-1,3,6,8-tetraen-3-yl]-2-methylbenzene;ethane;1-ethyl-4-methylbenzene is C=C(/C=C(\C(=C)C)c1ccccc1C)/C(C)=C/C=C\C.C=C(C)C(C)C.CC.CC.CCc1ccc(C)cc1.
What is the InChIKey of 2,3-dimethylbut-1-ene;1-[(3Z,6E,8Z)-2,6-dimethyl-5-methylidenedeca-1,3,6,8-tetraen-3-yl]-2-methylbenzene;ethane;1-ethyl-4-methylbenzene?
The InChIKey is PGPDWHYDCWPSBM-YKTNYMMFSA-N. The full InChI is InChI=1S/C20H24.C9H12.C6H12.2C2H6/c1-7-8-11-16(4)18(6)14-20(15(2)3)19-13-10-9-12-17(19)5;1-3-9-6-4-8(2)5-7-9;1-5(2)6(3)4;2*1-2/h7-14H,2,6H2,1,3-5H3;4-7H,3H2,1-2H3;6H,1H2,2-4H3;2*1-2H3/b8-7-,16-11+,20-14-;;;;.
What are the key properties of 2,3-dimethylbut-1-ene;1-[(3Z,6E,8Z)-2,6-dimethyl-5-methylidenedeca-1,3,6,8-tetraen-3-yl]-2-methylbenzene;ethane;1-ethyl-4-methylbenzene?
2,3-dimethylbut-1-ene;1-[(3Z,6E,8Z)-2,6-dimethyl-5-methylidenedeca-1,3,6,8-tetraen-3-yl]-2-methylbenzene;ethane;1-ethyl-4-methylbenzene has a molecular weight of 528.91 g/mol, XLogP of 12.86, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbut-1-ene;1-[(3Z,6E,8Z)-2,6-dimethyl-5-methylidenedeca-1,3,6,8-tetraen-3-yl]-2-methylbenzene;ethane;1-ethyl-4-methylbenzene is sourced from PubChem (CID 166131621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).