butane;1-butyl-2-methyl-4-prop-1-en-2-ylbenzene;2,4-dimethyl-1-prop-1-en-2-ylcyclopenta-1,3-diene;ethane;2-methylhex-1-ene;pentane;1,2-xylene

C50H86 — CID 144513808

IUPACbutane;1-butyl-2-methyl-4-prop-1-en-2-ylbenzene;2,4-dimethyl-1-prop-1-en-2-ylcyclopenta-1,3-diene;ethane;2-methylhex-1-ene;pentane;1,2-xylene
SMILESC=C(C)C1=C(C)C=C(C)C1.C=C(C)CCCC.C=C(C)c1ccc(CCCC)c(C)c1.CC.CCCC.CCCCC.Cc1ccccc1C
InChIInChI=1S/C14H20.C10H14.C8H10.C7H14.C5H12.C4H10.C2H6/c1-5-6-7-13-8-9-14(11(2)3)10-12(13)4;1-7(2)10-6-8(3)5-9(10)4;1-7-5-3-4-6-8(7)2;1-4-5-6-7(2)3;1-3-5-4-2;1-3-4-2;1-2/h8-10H,2,5-7H2,1,3-4H3;5H,1,6H2,2-4H3;3-6H,1-2H3;2,4-6H2,1,3H3;3-5H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyGLIVKOKKZMJMLB-UHFFFAOYSA-N
MW687.24 g/mol
LogP17.68
Rot. Bonds11

About butane;1-butyl-2-methyl-4-prop-1-en-2-ylbenzene;2,4-dimethyl-1-prop-1-en-2-ylcyclopenta-1,3-diene;ethane;2-methylhex-1-ene;pentane;1,2-xylene

butane;1-butyl-2-methyl-4-prop-1-en-2-ylbenzene;2,4-dimethyl-1-prop-1-en-2-ylcyclopenta-1,3-diene;ethane;2-methylhex-1-ene;pentane;1,2-xylene (PubChem CID 144513808) has the molecular formula C50H86 and a molecular weight of 687.24 g/mol. Its IUPAC name is butane;1-butyl-2-methyl-4-prop-1-en-2-ylbenzene;2,4-dimethyl-1-prop-1-en-2-ylcyclopenta-1,3-diene;ethane;2-methylhex-1-ene;pentane;1,2-xylene.

Molecular Properties

Compound Namebutane;1-butyl-2-methyl-4-prop-1-en-2-ylbenzene;2,4-dimethyl-1-prop-1-en-2-ylcyclopenta-1,3-diene;ethane;2-methylhex-1-ene;pentane;1,2-xylene
PubChem CID144513808
Molecular FormulaC50H86
Molecular Weight687.24 g/mol
Exact Mass686.67
IUPAC Namebutane;1-butyl-2-methyl-4-prop-1-en-2-ylbenzene;2,4-dimethyl-1-prop-1-en-2-ylcyclopenta-1,3-diene;ethane;2-methylhex-1-ene;pentane;1,2-xylene
SMILESC=C(C)C1=C(C)C=C(C)C1.C=C(C)CCCC.C=C(C)c1ccc(CCCC)c(C)c1.CC.CCCC.CCCCC.Cc1ccccc1C
InChIInChI=1S/C14H20.C10H14.C8H10.C7H14.C5H12.C4H10.C2H6/c1-5-6-7-13-8-9-14(11(2)3)10-12(13)4;1-7(2)10-6-8(3)5-9(10)4;1-7-5-3-4-6-8(7)2;1-4-5-6-7(2)3;1-3-5-4-2;1-3-4-2;1-2/h8-10H,2,5-7H2,1,3-4H3;5H,1,6H2,2-4H3;3-6H,1-2H3;2,4-6H2,1,3H3;3-5H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyGLIVKOKKZMJMLB-UHFFFAOYSA-N
XLogP17.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.24
LogP ≤ 517.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze butane;1-butyl-2-methyl-4-prop-1-en-2-ylbenzene;2,4-dimethyl-1-prop-1-en-2-ylcyclopenta-1,3-diene;ethane;2-methylhex-1-ene;pentane;1,2-xylene with MolForge

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Related Compounds

ethane;2-methyl-4-(6-methylhept-6-enyl)-1-octylbenzene
CID 142267466
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4-but-1-en-2-yl-1-hexyl-2-methylbenzene
CID 142931159
5-butyl-4-(2-methyl-5-prop-1-en-2-ylphenyl)-2,3-dihydroinden-1-one
CID 144788909
4-ethyl-2-methyl-1-(8-methylnon-8-enyl)benzene
CID 174085022
butane;(2E,4Z)-N-[4-[1-(butylamino)ethenyl]-2-methylphenyl]-2-ethenylhexa-2,4-dienamide;1-butyl-2-methylbenzene;2-methylhex-1-ene
CID 144513943
4-tert-butyl-1,2-dimethylbenzene;1,2-dimethyl-4-prop-1-en-2-ylbenzene;ethane;1-ethyl-2-methylbenzene
CID 142057548
1-butyl-2-methylbenzene;ethane;propane
CID 142102479
1-(3-methyl-4-propylphenyl)ethanone
CID 118119464
butane;1-butyl-2-methylbenzene;2-methyl-5-(10-methyl-7-methylideneundeca-1,10-dien-2-yl)-N-[1-(1H-pyrrol-2-yl)ethenyl]aniline
CID 144514373
butane;2-butyl-N-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-prop-1-en-2-ylaniline;(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;2-methylpent-1-ene;pentane;propane
CID 144513889
2-(2-butyl-4-prop-1-en-2-ylphenyl)-1-(2,4-dihydroxyphenyl)ethanone;4-chloro-1,2-dimethylbenzene
CID 144809261

Frequently Asked Questions

What is the IUPAC name of butane;1-butyl-2-methyl-4-prop-1-en-2-ylbenzene;2,4-dimethyl-1-prop-1-en-2-ylcyclopenta-1,3-diene;ethane;2-methylhex-1-ene;pentane;1,2-xylene?
The IUPAC name of butane;1-butyl-2-methyl-4-prop-1-en-2-ylbenzene;2,4-dimethyl-1-prop-1-en-2-ylcyclopenta-1,3-diene;ethane;2-methylhex-1-ene;pentane;1,2-xylene (CID 144513808) is butane;1-butyl-2-methyl-4-prop-1-en-2-ylbenzene;2,4-dimethyl-1-prop-1-en-2-ylcyclopenta-1,3-diene;ethane;2-methylhex-1-ene;pentane;1,2-xylene.
What is the SMILES notation for butane;1-butyl-2-methyl-4-prop-1-en-2-ylbenzene;2,4-dimethyl-1-prop-1-en-2-ylcyclopenta-1,3-diene;ethane;2-methylhex-1-ene;pentane;1,2-xylene?
The canonical SMILES for butane;1-butyl-2-methyl-4-prop-1-en-2-ylbenzene;2,4-dimethyl-1-prop-1-en-2-ylcyclopenta-1,3-diene;ethane;2-methylhex-1-ene;pentane;1,2-xylene is C=C(C)C1=C(C)C=C(C)C1.C=C(C)CCCC.C=C(C)c1ccc(CCCC)c(C)c1.CC.CCCC.CCCCC.Cc1ccccc1C.
What is the InChIKey of butane;1-butyl-2-methyl-4-prop-1-en-2-ylbenzene;2,4-dimethyl-1-prop-1-en-2-ylcyclopenta-1,3-diene;ethane;2-methylhex-1-ene;pentane;1,2-xylene?
The InChIKey is GLIVKOKKZMJMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20.C10H14.C8H10.C7H14.C5H12.C4H10.C2H6/c1-5-6-7-13-8-9-14(11(2)3)10-12(13)4;1-7(2)10-6-8(3)5-9(10)4;1-7-5-3-4-6-8(7)2;1-4-5-6-7(2)3;1-3-5-4-2;1-3-4-2;1-2/h8-10H,2,5-7H2,1,3-4H3;5H,1,6H2,2-4H3;3-6H,1-2H3;2,4-6H2,1,3H3;3-5H2,1-2H3;3-4H2,1-2H3;1-2H3.
What are the key properties of butane;1-butyl-2-methyl-4-prop-1-en-2-ylbenzene;2,4-dimethyl-1-prop-1-en-2-ylcyclopenta-1,3-diene;ethane;2-methylhex-1-ene;pentane;1,2-xylene?
butane;1-butyl-2-methyl-4-prop-1-en-2-ylbenzene;2,4-dimethyl-1-prop-1-en-2-ylcyclopenta-1,3-diene;ethane;2-methylhex-1-ene;pentane;1,2-xylene has a molecular weight of 687.24 g/mol, XLogP of 17.68, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-butyl-2-methyl-4-prop-1-en-2-ylbenzene;2,4-dimethyl-1-prop-1-en-2-ylcyclopenta-1,3-diene;ethane;2-methylhex-1-ene;pentane;1,2-xylene is sourced from PubChem (CID 144513808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).