cumene;ethane;1-ethoxypropane;2-methyl-5-propan-2-ylpyridine

C34H55NO — CID 160646810

IUPACcumene;ethane;1-ethoxypropane;2-methyl-5-propan-2-ylpyridine
SMILESCC.CC(C)c1ccccc1.CC(C)c1ccccc1.CCCOCC.Cc1ccc(C(C)C)cn1
InChIInChI=1S/C9H13N.2C9H12.C5H12O.C2H6/c1-7(2)9-5-4-8(3)10-6-9;2*1-8(2)9-6-4-3-5-7-9;1-3-5-6-4-2;1-2/h4-7H,1-3H3;2*3-8H,1-2H3;3-5H2,1-2H3;1-2H3
InChIKeyRJWPCTGMGXAYDC-UHFFFAOYSA-N
MW493.82 g/mol
LogP10.59
Rot. Bonds6

About cumene;ethane;1-ethoxypropane;2-methyl-5-propan-2-ylpyridine

cumene;ethane;1-ethoxypropane;2-methyl-5-propan-2-ylpyridine (PubChem CID 160646810) has the molecular formula C34H55NO and a molecular weight of 493.82 g/mol. Its IUPAC name is cumene;ethane;1-ethoxypropane;2-methyl-5-propan-2-ylpyridine.

Molecular Properties

Compound Namecumene;ethane;1-ethoxypropane;2-methyl-5-propan-2-ylpyridine
PubChem CID160646810
Molecular FormulaC34H55NO
Molecular Weight493.82 g/mol
Exact Mass493.43
IUPAC Namecumene;ethane;1-ethoxypropane;2-methyl-5-propan-2-ylpyridine
SMILESCC.CC(C)c1ccccc1.CC(C)c1ccccc1.CCCOCC.Cc1ccc(C(C)C)cn1
InChIInChI=1S/C9H13N.2C9H12.C5H12O.C2H6/c1-7(2)9-5-4-8(3)10-6-9;2*1-8(2)9-6-4-3-5-7-9;1-3-5-6-4-2;1-2/h4-7H,1-3H3;2*3-8H,1-2H3;3-5H2,1-2H3;1-2H3
InChIKeyRJWPCTGMGXAYDC-UHFFFAOYSA-N
XLogP10.59
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.82
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-1-(6-methyl-3-pyridinyl)propan-1-ol
CID 105096914
N-ethyl-1-(6-methyl-3-pyridinyl)-2-propoxyethanamine
CID 63155925
2-ethoxy-N-ethyl-1-(6-methyl-3-pyridinyl)-2-phenylethanamine
CID 116773800
N-methyl-1-(6-methyl-3-pyridinyl)-2-propoxyethanamine
CID 63155924
N-[(6-methyl-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 63155815
4-ethoxy-1-(6-methyl-3-pyridinyl)-N-propylbutan-1-amine
CID 105146367
(S)-(6-methyl-3-pyridinyl)-phenylmethanol
CID 122230267
(6-methyl-3-pyridinyl)-(4-propan-2-ylphenyl)methanamine
CID 55164666
cumene;ethane
CID 54306132
N-ethyl-1-(6-methyl-3-pyridinyl)ethanamine
CID 63155732
(6-methyl-3-pyridinyl)-(4-propoxyphenyl)methanol
CID 63895736
[(2R)-4-ethoxybutan-2-yl]benzene
CID 67208388

Frequently Asked Questions

What is the IUPAC name of cumene;ethane;1-ethoxypropane;2-methyl-5-propan-2-ylpyridine?
The IUPAC name of cumene;ethane;1-ethoxypropane;2-methyl-5-propan-2-ylpyridine (CID 160646810) is cumene;ethane;1-ethoxypropane;2-methyl-5-propan-2-ylpyridine.
What is the SMILES notation for cumene;ethane;1-ethoxypropane;2-methyl-5-propan-2-ylpyridine?
The canonical SMILES for cumene;ethane;1-ethoxypropane;2-methyl-5-propan-2-ylpyridine is CC.CC(C)c1ccccc1.CC(C)c1ccccc1.CCCOCC.Cc1ccc(C(C)C)cn1.
What is the InChIKey of cumene;ethane;1-ethoxypropane;2-methyl-5-propan-2-ylpyridine?
The InChIKey is RJWPCTGMGXAYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.2C9H12.C5H12O.C2H6/c1-7(2)9-5-4-8(3)10-6-9;2*1-8(2)9-6-4-3-5-7-9;1-3-5-6-4-2;1-2/h4-7H,1-3H3;2*3-8H,1-2H3;3-5H2,1-2H3;1-2H3.
What are the key properties of cumene;ethane;1-ethoxypropane;2-methyl-5-propan-2-ylpyridine?
cumene;ethane;1-ethoxypropane;2-methyl-5-propan-2-ylpyridine has a molecular weight of 493.82 g/mol, XLogP of 10.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;ethane;1-ethoxypropane;2-methyl-5-propan-2-ylpyridine is sourced from PubChem (CID 160646810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).