2,4-dimethylpenta-1,3-diene;ethane;2-ethyl-1,4-dimethylbenzene;2-methylbut-1-ene;4-methylpent-1-ene;2-pentylbenzonitrile

C42H69N — CID 143316814

IUPAC2,4-dimethylpenta-1,3-diene;ethane;2-ethyl-1,4-dimethylbenzene;2-methylbut-1-ene;4-methylpent-1-ene;2-pentylbenzonitrile
SMILESC=C(C)C=C(C)C.C=C(C)CC.C=CCC(C)C.CC.CCCCCc1ccccc1C#N.CCc1cc(C)ccc1C
InChIInChI=1S/C12H15N.C10H14.C7H12.C6H12.C5H10.C2H6/c1-2-3-4-7-11-8-5-6-9-12(11)10-13;1-4-10-7-8(2)5-6-9(10)3;1-6(2)5-7(3)4;1-4-5-6(2)3;1-4-5(2)3;1-2/h5-6,8-9H,2-4,7H2,1H3;5-7H,4H2,1-3H3;5H,1H2,2-4H3;4,6H,1,5H2,2-3H3;2,4H2,1,3H3;1-2H3
InChIKeySNQOMTSBMOIERL-UHFFFAOYSA-N
MW588.02 g/mol
LogP13.90
Rot. Bonds9

About 2,4-dimethylpenta-1,3-diene;ethane;2-ethyl-1,4-dimethylbenzene;2-methylbut-1-ene;4-methylpent-1-ene;2-pentylbenzonitrile

2,4-dimethylpenta-1,3-diene;ethane;2-ethyl-1,4-dimethylbenzene;2-methylbut-1-ene;4-methylpent-1-ene;2-pentylbenzonitrile (PubChem CID 143316814) has the molecular formula C42H69N and a molecular weight of 588.02 g/mol. Its IUPAC name is 2,4-dimethylpenta-1,3-diene;ethane;2-ethyl-1,4-dimethylbenzene;2-methylbut-1-ene;4-methylpent-1-ene;2-pentylbenzonitrile.

Molecular Properties

Compound Name2,4-dimethylpenta-1,3-diene;ethane;2-ethyl-1,4-dimethylbenzene;2-methylbut-1-ene;4-methylpent-1-ene;2-pentylbenzonitrile
PubChem CID143316814
Molecular FormulaC42H69N
Molecular Weight588.02 g/mol
Exact Mass587.54
IUPAC Name2,4-dimethylpenta-1,3-diene;ethane;2-ethyl-1,4-dimethylbenzene;2-methylbut-1-ene;4-methylpent-1-ene;2-pentylbenzonitrile
SMILESC=C(C)C=C(C)C.C=C(C)CC.C=CCC(C)C.CC.CCCCCc1ccccc1C#N.CCc1cc(C)ccc1C
InChIInChI=1S/C12H15N.C10H14.C7H12.C6H12.C5H10.C2H6/c1-2-3-4-7-11-8-5-6-9-12(11)10-13;1-4-10-7-8(2)5-6-9(10)3;1-6(2)5-7(3)4;1-4-5-6(2)3;1-4-5(2)3;1-2/h5-6,8-9H,2-4,7H2,1H3;5-7H,4H2,1-3H3;5H,1H2,2-4H3;4,6H,1,5H2,2-3H3;2,4H2,1,3H3;1-2H3
InChIKeySNQOMTSBMOIERL-UHFFFAOYSA-N
XLogP13.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.02
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-pentyl-4-phenylbenzonitrile
CID 102014147
2-butyl-1,4-dimethylbenzene;ethane;ethene
CID 177226937
2-(2-methyl-6-pentylphenyl)benzonitrile
CID 101053248
2-ethylbenzonitrile;3-methyl-5-(4-methylphenyl)-N-prop-1-en-2-ylpyridin-2-amine
CID 142320683
2-ethyl-1-hexyl-4-methylbenzene
CID 155704456
N-[(2,5-dimethylphenyl)methyl]-N-prop-2-enylpropan-1-amine
CID 135265211
2-ethyl-4-methylbenzonitrile;methane;propane;toluene
CID 159408575
1-[2-(2,5-dimethylphenyl)ethyl]-3-ethyl-2-prop-1-en-2-ylbenzene
CID 144628046
2-(3-bromopropyl)-4-methylbenzonitrile
CID 118842216
1-methyl-2-pentylbenzene
CID 524553
1-ethyl-2-henicosylbenzene
CID 141174443
ethyl (E)-3-[3-[3-[bis[(2-cyanophenyl)methyl]amino]-3-oxopropyl]-4-methylphenyl]prop-2-enoate
CID 175445949

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpenta-1,3-diene;ethane;2-ethyl-1,4-dimethylbenzene;2-methylbut-1-ene;4-methylpent-1-ene;2-pentylbenzonitrile?
The IUPAC name of 2,4-dimethylpenta-1,3-diene;ethane;2-ethyl-1,4-dimethylbenzene;2-methylbut-1-ene;4-methylpent-1-ene;2-pentylbenzonitrile (CID 143316814) is 2,4-dimethylpenta-1,3-diene;ethane;2-ethyl-1,4-dimethylbenzene;2-methylbut-1-ene;4-methylpent-1-ene;2-pentylbenzonitrile.
What is the SMILES notation for 2,4-dimethylpenta-1,3-diene;ethane;2-ethyl-1,4-dimethylbenzene;2-methylbut-1-ene;4-methylpent-1-ene;2-pentylbenzonitrile?
The canonical SMILES for 2,4-dimethylpenta-1,3-diene;ethane;2-ethyl-1,4-dimethylbenzene;2-methylbut-1-ene;4-methylpent-1-ene;2-pentylbenzonitrile is C=C(C)C=C(C)C.C=C(C)CC.C=CCC(C)C.CC.CCCCCc1ccccc1C#N.CCc1cc(C)ccc1C.
What is the InChIKey of 2,4-dimethylpenta-1,3-diene;ethane;2-ethyl-1,4-dimethylbenzene;2-methylbut-1-ene;4-methylpent-1-ene;2-pentylbenzonitrile?
The InChIKey is SNQOMTSBMOIERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C10H14.C7H12.C6H12.C5H10.C2H6/c1-2-3-4-7-11-8-5-6-9-12(11)10-13;1-4-10-7-8(2)5-6-9(10)3;1-6(2)5-7(3)4;1-4-5-6(2)3;1-4-5(2)3;1-2/h5-6,8-9H,2-4,7H2,1H3;5-7H,4H2,1-3H3;5H,1H2,2-4H3;4,6H,1,5H2,2-3H3;2,4H2,1,3H3;1-2H3.
What are the key properties of 2,4-dimethylpenta-1,3-diene;ethane;2-ethyl-1,4-dimethylbenzene;2-methylbut-1-ene;4-methylpent-1-ene;2-pentylbenzonitrile?
2,4-dimethylpenta-1,3-diene;ethane;2-ethyl-1,4-dimethylbenzene;2-methylbut-1-ene;4-methylpent-1-ene;2-pentylbenzonitrile has a molecular weight of 588.02 g/mol, XLogP of 13.90, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpenta-1,3-diene;ethane;2-ethyl-1,4-dimethylbenzene;2-methylbut-1-ene;4-methylpent-1-ene;2-pentylbenzonitrile is sourced from PubChem (CID 143316814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).