1,3-diethyl-2-methyl-4-propylbenzene;ethane;1-methyl-2-(2-methylpropyl)benzene;propan-2-ylidenecyclohexane

C42H78 — CID 155697587

IUPAC1,3-diethyl-2-methyl-4-propylbenzene;ethane;1-methyl-2-(2-methylpropyl)benzene;propan-2-ylidenecyclohexane
SMILESCC.CC.CC.CC.CC(C)=C1CCCCC1.CCCc1ccc(CC)c(C)c1CC.Cc1ccccc1CC(C)C
InChIInChI=1S/C14H22.C11H16.C9H16.4C2H6/c1-5-8-13-10-9-12(6-2)11(4)14(13)7-3;1-9(2)8-11-7-5-4-6-10(11)3;1-8(2)9-6-4-3-5-7-9;4*1-2/h9-10H,5-8H2,1-4H3;4-7,9H,8H2,1-3H3;3-7H2,1-2H3;4*1-2H3
InChIKeyXCUVNTVYIYAWNJ-UHFFFAOYSA-N
MW583.09 g/mol
LogP14.66
Rot. Bonds6

About 1,3-diethyl-2-methyl-4-propylbenzene;ethane;1-methyl-2-(2-methylpropyl)benzene;propan-2-ylidenecyclohexane

1,3-diethyl-2-methyl-4-propylbenzene;ethane;1-methyl-2-(2-methylpropyl)benzene;propan-2-ylidenecyclohexane (PubChem CID 155697587) has the molecular formula C42H78 and a molecular weight of 583.09 g/mol. Its IUPAC name is 1,3-diethyl-2-methyl-4-propylbenzene;ethane;1-methyl-2-(2-methylpropyl)benzene;propan-2-ylidenecyclohexane.

Molecular Properties

Compound Name1,3-diethyl-2-methyl-4-propylbenzene;ethane;1-methyl-2-(2-methylpropyl)benzene;propan-2-ylidenecyclohexane
PubChem CID155697587
Molecular FormulaC42H78
Molecular Weight583.09 g/mol
Exact Mass582.61
IUPAC Name1,3-diethyl-2-methyl-4-propylbenzene;ethane;1-methyl-2-(2-methylpropyl)benzene;propan-2-ylidenecyclohexane
SMILESCC.CC.CC.CC.CC(C)=C1CCCCC1.CCCc1ccc(CC)c(C)c1CC.Cc1ccccc1CC(C)C
InChIInChI=1S/C14H22.C11H16.C9H16.4C2H6/c1-5-8-13-10-9-12(6-2)11(4)14(13)7-3;1-9(2)8-11-7-5-4-6-10(11)3;1-8(2)9-6-4-3-5-7-9;4*1-2/h9-10H,5-8H2,1-4H3;4-7,9H,8H2,1-3H3;3-7H2,1-2H3;4*1-2H3
InChIKeyXCUVNTVYIYAWNJ-UHFFFAOYSA-N
XLogP14.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.09
LogP ≤ 514.66
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-ethyl-3-methyl-1,4-dipropylbenzene
CID 155697581
methane;1-methyl-2-(2-methylpropyl)benzene
CID 142148493
ethane;ethene;3-ethyl-1,2-dimethyl-4-propylbenzene;2-methylbut-1-ene;2-methylprop-1-ene;2-methylpropylbenzene;4-propan-2-ylheptane
CID 155697684
1-ethyl-2,3-dimethylbenzene;1-ethyl-2-methylbenzene
CID 158943282
1-[1-(2-methylphenyl)pentan-2-yl]piperidine
CID 176959434
1,4-dipropyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 139941681
butane;ethane;1-ethyl-2-methylbenzene;methane
CID 144514138
1-ethyl-2,3-dimethyl-4-propylbenzene
CID 86110138
ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate
CID 125424870
acetic acid;1-ethyl-2-methylbenzene
CID 67948051
hexan-2-one;1-methyl-2-propylbenzene
CID 144659527
carbanide;ethane;1-ethyl-2-methylbenzene;yttrium
CID 165046421

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-methyl-4-propylbenzene;ethane;1-methyl-2-(2-methylpropyl)benzene;propan-2-ylidenecyclohexane?
The IUPAC name of 1,3-diethyl-2-methyl-4-propylbenzene;ethane;1-methyl-2-(2-methylpropyl)benzene;propan-2-ylidenecyclohexane (CID 155697587) is 1,3-diethyl-2-methyl-4-propylbenzene;ethane;1-methyl-2-(2-methylpropyl)benzene;propan-2-ylidenecyclohexane.
What is the SMILES notation for 1,3-diethyl-2-methyl-4-propylbenzene;ethane;1-methyl-2-(2-methylpropyl)benzene;propan-2-ylidenecyclohexane?
The canonical SMILES for 1,3-diethyl-2-methyl-4-propylbenzene;ethane;1-methyl-2-(2-methylpropyl)benzene;propan-2-ylidenecyclohexane is CC.CC.CC.CC.CC(C)=C1CCCCC1.CCCc1ccc(CC)c(C)c1CC.Cc1ccccc1CC(C)C.
What is the InChIKey of 1,3-diethyl-2-methyl-4-propylbenzene;ethane;1-methyl-2-(2-methylpropyl)benzene;propan-2-ylidenecyclohexane?
The InChIKey is XCUVNTVYIYAWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C11H16.C9H16.4C2H6/c1-5-8-13-10-9-12(6-2)11(4)14(13)7-3;1-9(2)8-11-7-5-4-6-10(11)3;1-8(2)9-6-4-3-5-7-9;4*1-2/h9-10H,5-8H2,1-4H3;4-7,9H,8H2,1-3H3;3-7H2,1-2H3;4*1-2H3.
What are the key properties of 1,3-diethyl-2-methyl-4-propylbenzene;ethane;1-methyl-2-(2-methylpropyl)benzene;propan-2-ylidenecyclohexane?
1,3-diethyl-2-methyl-4-propylbenzene;ethane;1-methyl-2-(2-methylpropyl)benzene;propan-2-ylidenecyclohexane has a molecular weight of 583.09 g/mol, XLogP of 14.66, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-methyl-4-propylbenzene;ethane;1-methyl-2-(2-methylpropyl)benzene;propan-2-ylidenecyclohexane is sourced from PubChem (CID 155697587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).