1-(1-butyl-5-propylpyrrolidin-2-yl)-2-methylheptan-4-one;4-ethyl-7-methyldec-1-ene;octadecane

C50H101NO — CID 177206564

IUPAC1-(1-butyl-5-propylpyrrolidin-2-yl)-2-methylheptan-4-one;4-ethyl-7-methyldec-1-ene;octadecane
SMILESC=CCC(CC)CCC(C)CCC.CCCCCCCCCCCCCCCCCC.CCCCN1C(CCC)CCC1CC(C)CC(=O)CCC
InChIInChI=1S/C19H37NO.C18H38.C13H26/c1-5-8-13-20-17(9-6-2)11-12-18(20)14-16(4)15-19(21)10-7-3;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-5-8-12(4)10-11-13(7-3)9-6-2/h16-18H,5-15H2,1-4H3;3-18H2,1-2H3;6,12-13H,2,5,7-11H2,1,3-4H3
InChIKeyRUNRBFRCZZEPBC-UHFFFAOYSA-N
MW732.36 g/mol
LogP17.28
Rot. Bonds34

About 1-(1-butyl-5-propylpyrrolidin-2-yl)-2-methylheptan-4-one;4-ethyl-7-methyldec-1-ene;octadecane

1-(1-butyl-5-propylpyrrolidin-2-yl)-2-methylheptan-4-one;4-ethyl-7-methyldec-1-ene;octadecane (PubChem CID 177206564) has the molecular formula C50H101NO and a molecular weight of 732.36 g/mol. Its IUPAC name is 1-(1-butyl-5-propylpyrrolidin-2-yl)-2-methylheptan-4-one;4-ethyl-7-methyldec-1-ene;octadecane.

Molecular Properties

Compound Name1-(1-butyl-5-propylpyrrolidin-2-yl)-2-methylheptan-4-one;4-ethyl-7-methyldec-1-ene;octadecane
PubChem CID177206564
Molecular FormulaC50H101NO
Molecular Weight732.36 g/mol
Exact Mass731.79
IUPAC Name1-(1-butyl-5-propylpyrrolidin-2-yl)-2-methylheptan-4-one;4-ethyl-7-methyldec-1-ene;octadecane
SMILESC=CCC(CC)CCC(C)CCC.CCCCCCCCCCCCCCCCCC.CCCCN1C(CCC)CCC1CC(C)CC(=O)CCC
InChIInChI=1S/C19H37NO.C18H38.C13H26/c1-5-8-13-20-17(9-6-2)11-12-18(20)14-16(4)15-19(21)10-7-3;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-5-8-12(4)10-11-13(7-3)9-6-2/h16-18H,5-15H2,1-4H3;3-18H2,1-2H3;6,12-13H,2,5,7-11H2,1,3-4H3
InChIKeyRUNRBFRCZZEPBC-UHFFFAOYSA-N
XLogP17.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.36
LogP ≤ 517.28
H-Bond Donors ≤ 50
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-(1-butyl-5-propylpyrrolidin-2-yl)-2-methylheptan-4-one;4-ethyl-7-methyldec-1-ene;octadecane?
The IUPAC name of 1-(1-butyl-5-propylpyrrolidin-2-yl)-2-methylheptan-4-one;4-ethyl-7-methyldec-1-ene;octadecane (CID 177206564) is 1-(1-butyl-5-propylpyrrolidin-2-yl)-2-methylheptan-4-one;4-ethyl-7-methyldec-1-ene;octadecane.
What is the SMILES notation for 1-(1-butyl-5-propylpyrrolidin-2-yl)-2-methylheptan-4-one;4-ethyl-7-methyldec-1-ene;octadecane?
The canonical SMILES for 1-(1-butyl-5-propylpyrrolidin-2-yl)-2-methylheptan-4-one;4-ethyl-7-methyldec-1-ene;octadecane is C=CCC(CC)CCC(C)CCC.CCCCCCCCCCCCCCCCCC.CCCCN1C(CCC)CCC1CC(C)CC(=O)CCC.
What is the InChIKey of 1-(1-butyl-5-propylpyrrolidin-2-yl)-2-methylheptan-4-one;4-ethyl-7-methyldec-1-ene;octadecane?
The InChIKey is RUNRBFRCZZEPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO.C18H38.C13H26/c1-5-8-13-20-17(9-6-2)11-12-18(20)14-16(4)15-19(21)10-7-3;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-5-8-12(4)10-11-13(7-3)9-6-2/h16-18H,5-15H2,1-4H3;3-18H2,1-2H3;6,12-13H,2,5,7-11H2,1,3-4H3.
What are the key properties of 1-(1-butyl-5-propylpyrrolidin-2-yl)-2-methylheptan-4-one;4-ethyl-7-methyldec-1-ene;octadecane?
1-(1-butyl-5-propylpyrrolidin-2-yl)-2-methylheptan-4-one;4-ethyl-7-methyldec-1-ene;octadecane has a molecular weight of 732.36 g/mol, XLogP of 17.28, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butyl-5-propylpyrrolidin-2-yl)-2-methylheptan-4-one;4-ethyl-7-methyldec-1-ene;octadecane is sourced from PubChem (CID 177206564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).