ethane;3-(methoxymethyl)-6-methyloctane;1-methoxypropane;propan-2-one;1-pyrrolidin-2-ylbutan-1-one

C30H67NO4 — CID 177055406

IUPACethane;3-(methoxymethyl)-6-methyloctane;1-methoxypropane;propan-2-one;1-pyrrolidin-2-ylbutan-1-one
SMILESCC.CC.CC(C)=O.CCC(C)CCC(CC)COC.CCCC(=O)C1CCCN1.CCCOC
InChIInChI=1S/C11H24O.C8H15NO.C4H10O.C3H6O.2C2H6/c1-5-10(3)7-8-11(6-2)9-12-4;1-2-4-8(10)7-5-3-6-9-7;1-3-4-5-2;1-3(2)4;2*1-2/h10-11H,5-9H2,1-4H3;7,9H,2-6H2,1H3;3-4H2,1-2H3;1-2H3;2*1-2H3
InChIKeyTUYLCDIWCZVAFD-UHFFFAOYSA-N
MW505.87 g/mol
LogP8.28
Rot. Bonds12

About ethane;3-(methoxymethyl)-6-methyloctane;1-methoxypropane;propan-2-one;1-pyrrolidin-2-ylbutan-1-one

ethane;3-(methoxymethyl)-6-methyloctane;1-methoxypropane;propan-2-one;1-pyrrolidin-2-ylbutan-1-one (PubChem CID 177055406) has the molecular formula C30H67NO4 and a molecular weight of 505.87 g/mol. Its IUPAC name is ethane;3-(methoxymethyl)-6-methyloctane;1-methoxypropane;propan-2-one;1-pyrrolidin-2-ylbutan-1-one.

Molecular Properties

Compound Nameethane;3-(methoxymethyl)-6-methyloctane;1-methoxypropane;propan-2-one;1-pyrrolidin-2-ylbutan-1-one
PubChem CID177055406
Molecular FormulaC30H67NO4
Molecular Weight505.87 g/mol
Exact Mass505.51
IUPAC Nameethane;3-(methoxymethyl)-6-methyloctane;1-methoxypropane;propan-2-one;1-pyrrolidin-2-ylbutan-1-one
SMILESCC.CC.CC(C)=O.CCC(C)CCC(CC)COC.CCCC(=O)C1CCCN1.CCCOC
InChIInChI=1S/C11H24O.C8H15NO.C4H10O.C3H6O.2C2H6/c1-5-10(3)7-8-11(6-2)9-12-4;1-2-4-8(10)7-5-3-6-9-7;1-3-4-5-2;1-3(2)4;2*1-2/h10-11H,5-9H2,1-4H3;7,9H,2-6H2,1H3;3-4H2,1-2H3;1-2H3;2*1-2H3
InChIKeyTUYLCDIWCZVAFD-UHFFFAOYSA-N
XLogP8.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.87
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(methoxymethyl)-6-methyloctane;1-methoxypropane;propan-2-one;1-pyrrolidin-2-ylbutan-1-one?
The IUPAC name of ethane;3-(methoxymethyl)-6-methyloctane;1-methoxypropane;propan-2-one;1-pyrrolidin-2-ylbutan-1-one (CID 177055406) is ethane;3-(methoxymethyl)-6-methyloctane;1-methoxypropane;propan-2-one;1-pyrrolidin-2-ylbutan-1-one.
What is the SMILES notation for ethane;3-(methoxymethyl)-6-methyloctane;1-methoxypropane;propan-2-one;1-pyrrolidin-2-ylbutan-1-one?
The canonical SMILES for ethane;3-(methoxymethyl)-6-methyloctane;1-methoxypropane;propan-2-one;1-pyrrolidin-2-ylbutan-1-one is CC.CC.CC(C)=O.CCC(C)CCC(CC)COC.CCCC(=O)C1CCCN1.CCCOC.
What is the InChIKey of ethane;3-(methoxymethyl)-6-methyloctane;1-methoxypropane;propan-2-one;1-pyrrolidin-2-ylbutan-1-one?
The InChIKey is TUYLCDIWCZVAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O.C8H15NO.C4H10O.C3H6O.2C2H6/c1-5-10(3)7-8-11(6-2)9-12-4;1-2-4-8(10)7-5-3-6-9-7;1-3-4-5-2;1-3(2)4;2*1-2/h10-11H,5-9H2,1-4H3;7,9H,2-6H2,1H3;3-4H2,1-2H3;1-2H3;2*1-2H3.
What are the key properties of ethane;3-(methoxymethyl)-6-methyloctane;1-methoxypropane;propan-2-one;1-pyrrolidin-2-ylbutan-1-one?
ethane;3-(methoxymethyl)-6-methyloctane;1-methoxypropane;propan-2-one;1-pyrrolidin-2-ylbutan-1-one has a molecular weight of 505.87 g/mol, XLogP of 8.28, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(methoxymethyl)-6-methyloctane;1-methoxypropane;propan-2-one;1-pyrrolidin-2-ylbutan-1-one is sourced from PubChem (CID 177055406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).