2,3-dimethylbuta-1,3-diene;ethane;4-ethyl-1,2-dimethylbenzene;3-methylbut-1-ene;3-methylhexane;2-methylpropane;propane

C37H74 — CID 143683737

IUPAC2,3-dimethylbuta-1,3-diene;ethane;4-ethyl-1,2-dimethylbenzene;3-methylbut-1-ene;3-methylhexane;2-methylpropane;propane
SMILESC=C(C)C(=C)C.C=CC(C)C.CC.CC(C)C.CCC.CCCC(C)CC.CCc1ccc(C)c(C)c1
InChIInChI=1S/C10H14.C7H16.C6H10.C5H10.C4H10.C3H8.C2H6/c1-4-10-6-5-8(2)9(3)7-10;1-4-6-7(3)5-2;1-5(2)6(3)4;1-4-5(2)3;1-4(2)3;1-3-2;1-2/h5-7H,4H2,1-3H3;7H,4-6H2,1-3H3;1,3H2,2,4H3;4-5H,1H2,2-3H3;4H,1-3H3;3H2,1-2H3;1-2H3
InChIKeyUFJXKMNWQVYHLQ-UHFFFAOYSA-N
MW519.00 g/mol
LogP13.77
Rot. Bonds6

About 2,3-dimethylbuta-1,3-diene;ethane;4-ethyl-1,2-dimethylbenzene;3-methylbut-1-ene;3-methylhexane;2-methylpropane;propane

2,3-dimethylbuta-1,3-diene;ethane;4-ethyl-1,2-dimethylbenzene;3-methylbut-1-ene;3-methylhexane;2-methylpropane;propane (PubChem CID 143683737) has the molecular formula C37H74 and a molecular weight of 519.00 g/mol. Its IUPAC name is 2,3-dimethylbuta-1,3-diene;ethane;4-ethyl-1,2-dimethylbenzene;3-methylbut-1-ene;3-methylhexane;2-methylpropane;propane.

Molecular Properties

Compound Name2,3-dimethylbuta-1,3-diene;ethane;4-ethyl-1,2-dimethylbenzene;3-methylbut-1-ene;3-methylhexane;2-methylpropane;propane
PubChem CID143683737
Molecular FormulaC37H74
Molecular Weight519.00 g/mol
Exact Mass518.58
IUPAC Name2,3-dimethylbuta-1,3-diene;ethane;4-ethyl-1,2-dimethylbenzene;3-methylbut-1-ene;3-methylhexane;2-methylpropane;propane
SMILESC=C(C)C(=C)C.C=CC(C)C.CC.CC(C)C.CCC.CCCC(C)CC.CCc1ccc(C)c(C)c1
InChIInChI=1S/C10H14.C7H16.C6H10.C5H10.C4H10.C3H8.C2H6/c1-4-10-6-5-8(2)9(3)7-10;1-4-6-7(3)5-2;1-5(2)6(3)4;1-4-5(2)3;1-4(2)3;1-3-2;1-2/h5-7H,4H2,1-3H3;7H,4-6H2,1-3H3;1,3H2,2,4H3;4-5H,1H2,2-3H3;4H,1-3H3;3H2,1-2H3;1-2H3
InChIKeyUFJXKMNWQVYHLQ-UHFFFAOYSA-N
XLogP13.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.00
LogP ≤ 513.77
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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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbuta-1,3-diene;ethane;4-ethyl-1,2-dimethylbenzene;3-methylbut-1-ene;3-methylhexane;2-methylpropane;propane?
The IUPAC name of 2,3-dimethylbuta-1,3-diene;ethane;4-ethyl-1,2-dimethylbenzene;3-methylbut-1-ene;3-methylhexane;2-methylpropane;propane (CID 143683737) is 2,3-dimethylbuta-1,3-diene;ethane;4-ethyl-1,2-dimethylbenzene;3-methylbut-1-ene;3-methylhexane;2-methylpropane;propane.
What is the SMILES notation for 2,3-dimethylbuta-1,3-diene;ethane;4-ethyl-1,2-dimethylbenzene;3-methylbut-1-ene;3-methylhexane;2-methylpropane;propane?
The canonical SMILES for 2,3-dimethylbuta-1,3-diene;ethane;4-ethyl-1,2-dimethylbenzene;3-methylbut-1-ene;3-methylhexane;2-methylpropane;propane is C=C(C)C(=C)C.C=CC(C)C.CC.CC(C)C.CCC.CCCC(C)CC.CCc1ccc(C)c(C)c1.
What is the InChIKey of 2,3-dimethylbuta-1,3-diene;ethane;4-ethyl-1,2-dimethylbenzene;3-methylbut-1-ene;3-methylhexane;2-methylpropane;propane?
The InChIKey is UFJXKMNWQVYHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C7H16.C6H10.C5H10.C4H10.C3H8.C2H6/c1-4-10-6-5-8(2)9(3)7-10;1-4-6-7(3)5-2;1-5(2)6(3)4;1-4-5(2)3;1-4(2)3;1-3-2;1-2/h5-7H,4H2,1-3H3;7H,4-6H2,1-3H3;1,3H2,2,4H3;4-5H,1H2,2-3H3;4H,1-3H3;3H2,1-2H3;1-2H3.
What are the key properties of 2,3-dimethylbuta-1,3-diene;ethane;4-ethyl-1,2-dimethylbenzene;3-methylbut-1-ene;3-methylhexane;2-methylpropane;propane?
2,3-dimethylbuta-1,3-diene;ethane;4-ethyl-1,2-dimethylbenzene;3-methylbut-1-ene;3-methylhexane;2-methylpropane;propane has a molecular weight of 519.00 g/mol, XLogP of 13.77, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbuta-1,3-diene;ethane;4-ethyl-1,2-dimethylbenzene;3-methylbut-1-ene;3-methylhexane;2-methylpropane;propane is sourced from PubChem (CID 143683737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).