1-chloro-4-(2-methylbutan-2-yl)benzene;ethane;4-(3-methoxypropyl)piperidine;2-methylbut-2-ene

C27H50ClNO — CID 165134917

IUPAC1-chloro-4-(2-methylbutan-2-yl)benzene;ethane;4-(3-methoxypropyl)piperidine;2-methylbut-2-ene
SMILESCC.CC=C(C)C.CCC(C)(C)c1ccc(Cl)cc1.COCCCC1CCNCC1
InChIInChI=1S/C11H15Cl.C9H19NO.C5H10.C2H6/c1-4-11(2,3)9-5-7-10(12)8-6-9;1-11-8-2-3-9-4-6-10-7-5-9;1-4-5(2)3;1-2/h5-8H,4H2,1-3H3;9-10H,2-8H2,1H3;4H,1-3H3;1-2H3
InChIKeyLLYGOKLLNGVGIU-UHFFFAOYSA-N
MW440.16 g/mol
LogP8.44
Rot. Bonds6

About 1-chloro-4-(2-methylbutan-2-yl)benzene;ethane;4-(3-methoxypropyl)piperidine;2-methylbut-2-ene

1-chloro-4-(2-methylbutan-2-yl)benzene;ethane;4-(3-methoxypropyl)piperidine;2-methylbut-2-ene (PubChem CID 165134917) has the molecular formula C27H50ClNO and a molecular weight of 440.16 g/mol. Its IUPAC name is 1-chloro-4-(2-methylbutan-2-yl)benzene;ethane;4-(3-methoxypropyl)piperidine;2-methylbut-2-ene.

Molecular Properties

Compound Name1-chloro-4-(2-methylbutan-2-yl)benzene;ethane;4-(3-methoxypropyl)piperidine;2-methylbut-2-ene
PubChem CID165134917
Molecular FormulaC27H50ClNO
Molecular Weight440.16 g/mol
Exact Mass439.36
IUPAC Name1-chloro-4-(2-methylbutan-2-yl)benzene;ethane;4-(3-methoxypropyl)piperidine;2-methylbut-2-ene
SMILESCC.CC=C(C)C.CCC(C)(C)c1ccc(Cl)cc1.COCCCC1CCNCC1
InChIInChI=1S/C11H15Cl.C9H19NO.C5H10.C2H6/c1-4-11(2,3)9-5-7-10(12)8-6-9;1-11-8-2-3-9-4-6-10-7-5-9;1-4-5(2)3;1-2/h5-8H,4H2,1-3H3;9-10H,2-8H2,1H3;4H,1-3H3;1-2H3
InChIKeyLLYGOKLLNGVGIU-UHFFFAOYSA-N
XLogP8.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.16
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-methylbutan-2-yl)benzene;ethane;4-(3-methoxypropyl)piperidine;2-methylbut-2-ene?
The IUPAC name of 1-chloro-4-(2-methylbutan-2-yl)benzene;ethane;4-(3-methoxypropyl)piperidine;2-methylbut-2-ene (CID 165134917) is 1-chloro-4-(2-methylbutan-2-yl)benzene;ethane;4-(3-methoxypropyl)piperidine;2-methylbut-2-ene.
What is the SMILES notation for 1-chloro-4-(2-methylbutan-2-yl)benzene;ethane;4-(3-methoxypropyl)piperidine;2-methylbut-2-ene?
The canonical SMILES for 1-chloro-4-(2-methylbutan-2-yl)benzene;ethane;4-(3-methoxypropyl)piperidine;2-methylbut-2-ene is CC.CC=C(C)C.CCC(C)(C)c1ccc(Cl)cc1.COCCCC1CCNCC1.
What is the InChIKey of 1-chloro-4-(2-methylbutan-2-yl)benzene;ethane;4-(3-methoxypropyl)piperidine;2-methylbut-2-ene?
The InChIKey is LLYGOKLLNGVGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl.C9H19NO.C5H10.C2H6/c1-4-11(2,3)9-5-7-10(12)8-6-9;1-11-8-2-3-9-4-6-10-7-5-9;1-4-5(2)3;1-2/h5-8H,4H2,1-3H3;9-10H,2-8H2,1H3;4H,1-3H3;1-2H3.
What are the key properties of 1-chloro-4-(2-methylbutan-2-yl)benzene;ethane;4-(3-methoxypropyl)piperidine;2-methylbut-2-ene?
1-chloro-4-(2-methylbutan-2-yl)benzene;ethane;4-(3-methoxypropyl)piperidine;2-methylbut-2-ene has a molecular weight of 440.16 g/mol, XLogP of 8.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-methylbutan-2-yl)benzene;ethane;4-(3-methoxypropyl)piperidine;2-methylbut-2-ene is sourced from PubChem (CID 165134917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).