1,4-dimethyl-2-prop-1-en-2-ylbenzene;ethane;3-ethylpentane;2-methylprop-1-ene;propane;1,2-xylene

C37H68 — CID 171512007

IUPAC1,4-dimethyl-2-prop-1-en-2-ylbenzene;ethane;3-ethylpentane;2-methylprop-1-ene;propane;1,2-xylene
SMILESC=C(C)C.C=C(C)c1cc(C)ccc1C.CC.CC.CCC.CCC(CC)CC.Cc1ccccc1C
InChIInChI=1S/C11H14.C8H10.C7H16.C4H8.C3H8.2C2H6/c1-8(2)11-7-9(3)5-6-10(11)4;1-7-5-3-4-6-8(7)2;1-4-7(5-2)6-3;1-4(2)3;1-3-2;2*1-2/h5-7H,1H2,2-4H3;3-6H,1-2H3;7H,4-6H2,1-3H3;1H2,2-3H3;3H2,1-2H3;2*1-2H3
InChIKeyJOTRVJMXXWJZFB-UHFFFAOYSA-N
MW512.95 g/mol
LogP13.52
Rot. Bonds4

About 1,4-dimethyl-2-prop-1-en-2-ylbenzene;ethane;3-ethylpentane;2-methylprop-1-ene;propane;1,2-xylene

1,4-dimethyl-2-prop-1-en-2-ylbenzene;ethane;3-ethylpentane;2-methylprop-1-ene;propane;1,2-xylene (PubChem CID 171512007) has the molecular formula C37H68 and a molecular weight of 512.95 g/mol. Its IUPAC name is 1,4-dimethyl-2-prop-1-en-2-ylbenzene;ethane;3-ethylpentane;2-methylprop-1-ene;propane;1,2-xylene.

Molecular Properties

Compound Name1,4-dimethyl-2-prop-1-en-2-ylbenzene;ethane;3-ethylpentane;2-methylprop-1-ene;propane;1,2-xylene
PubChem CID171512007
Molecular FormulaC37H68
Molecular Weight512.95 g/mol
Exact Mass512.53
IUPAC Name1,4-dimethyl-2-prop-1-en-2-ylbenzene;ethane;3-ethylpentane;2-methylprop-1-ene;propane;1,2-xylene
SMILESC=C(C)C.C=C(C)c1cc(C)ccc1C.CC.CC.CCC.CCC(CC)CC.Cc1ccccc1C
InChIInChI=1S/C11H14.C8H10.C7H16.C4H8.C3H8.2C2H6/c1-8(2)11-7-9(3)5-6-10(11)4;1-7-5-3-4-6-8(7)2;1-4-7(5-2)6-3;1-4(2)3;1-3-2;2*1-2/h5-7H,1H2,2-4H3;3-6H,1-2H3;7H,4-6H2,1-3H3;1H2,2-3H3;3H2,1-2H3;2*1-2H3
InChIKeyJOTRVJMXXWJZFB-UHFFFAOYSA-N
XLogP13.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.95
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-but-1-en-2-yl-1,4-dimethylbenzene;ethane;2-methylbut-1-ene;2-methylpropane;1,2,4-trimethylbenzene
CID 142019907
ethene;1-methyl-2-prop-1-en-2-ylbenzene
CID 142947701
1,4-dimethyl-2-[(E)-3-methylpent-2-en-2-yl]benzene
CID 167484189
1,2-bis(prop-1-en-2-yl)benzene;propane
CID 142274191
1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane)
CID 154679400
ethane;propane;bis(1,2,4-trimethylbenzene);1,4-xylene
CID 144816879
1,2-bis(prop-1-en-2-yl)benzene;1,4-xylene
CID 143494216
propane;1,2-xylene;1,3-xylene
CID 153377631
1-(2,5-dimethylphenyl)-2-[ethyl(2-ethylbutyl)amino]ethanone
CID 63565743
butane;ethane;2-[1-(2-methylphenyl)ethenyl]benzenethiol;1-methyl-4-prop-1-en-2-ylbenzene
CID 143817650
1,4-dimethyl-2-[(Z)-2-methyl-1-phenylpent-2-en-3-yl]benzene;ethane
CID 142883836
2,4-dimethyl-1-(4-methyl-2-prop-1-en-2-ylphenyl)benzene
CID 142964913

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-prop-1-en-2-ylbenzene;ethane;3-ethylpentane;2-methylprop-1-ene;propane;1,2-xylene?
The IUPAC name of 1,4-dimethyl-2-prop-1-en-2-ylbenzene;ethane;3-ethylpentane;2-methylprop-1-ene;propane;1,2-xylene (CID 171512007) is 1,4-dimethyl-2-prop-1-en-2-ylbenzene;ethane;3-ethylpentane;2-methylprop-1-ene;propane;1,2-xylene.
What is the SMILES notation for 1,4-dimethyl-2-prop-1-en-2-ylbenzene;ethane;3-ethylpentane;2-methylprop-1-ene;propane;1,2-xylene?
The canonical SMILES for 1,4-dimethyl-2-prop-1-en-2-ylbenzene;ethane;3-ethylpentane;2-methylprop-1-ene;propane;1,2-xylene is C=C(C)C.C=C(C)c1cc(C)ccc1C.CC.CC.CCC.CCC(CC)CC.Cc1ccccc1C.
What is the InChIKey of 1,4-dimethyl-2-prop-1-en-2-ylbenzene;ethane;3-ethylpentane;2-methylprop-1-ene;propane;1,2-xylene?
The InChIKey is JOTRVJMXXWJZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14.C8H10.C7H16.C4H8.C3H8.2C2H6/c1-8(2)11-7-9(3)5-6-10(11)4;1-7-5-3-4-6-8(7)2;1-4-7(5-2)6-3;1-4(2)3;1-3-2;2*1-2/h5-7H,1H2,2-4H3;3-6H,1-2H3;7H,4-6H2,1-3H3;1H2,2-3H3;3H2,1-2H3;2*1-2H3.
What are the key properties of 1,4-dimethyl-2-prop-1-en-2-ylbenzene;ethane;3-ethylpentane;2-methylprop-1-ene;propane;1,2-xylene?
1,4-dimethyl-2-prop-1-en-2-ylbenzene;ethane;3-ethylpentane;2-methylprop-1-ene;propane;1,2-xylene has a molecular weight of 512.95 g/mol, XLogP of 13.52, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-prop-1-en-2-ylbenzene;ethane;3-ethylpentane;2-methylprop-1-ene;propane;1,2-xylene is sourced from PubChem (CID 171512007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).