cis-(2R,3S)-2-methyl-3-[(1S)-1-(3-methylbutoxy)ethyl]-2-(3-oxobutyl)cyclopentan-1-one

C17H30O3 — CID 11076912

IUPACcis-(2R,3S)-2-methyl-3-[(1S)-1-(3-methylbutoxy)ethyl]-2-(3-oxobutyl)cyclopentan-1-one
SMILESCC(=O)CC[C@@]1(C)C(=O)CC[C@@H]1[C@H](C)OCCC(C)C
InChIInChI=1S/C17H30O3/c1-12(2)9-11-20-14(4)15-6-7-16(19)17(15,5)10-8-13(3)18/h12,14-15H,6-11H2,1-5H3/t14-,15+,17+/m0/s1
InChIKeyARWDCHNMOGGHNO-ZMSDIMECSA-N
MW282.42 g/mol
LogP3.79
Rot. Bonds8

About cis-(2R,3S)-2-methyl-3-[(1S)-1-(3-methylbutoxy)ethyl]-2-(3-oxobutyl)cyclopentan-1-one

cis-(2R,3S)-2-methyl-3-[(1S)-1-(3-methylbutoxy)ethyl]-2-(3-oxobutyl)cyclopentan-1-one (PubChem CID 11076912) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is cis-(2R,3S)-2-methyl-3-[(1S)-1-(3-methylbutoxy)ethyl]-2-(3-oxobutyl)cyclopentan-1-one.

Molecular Properties

Compound Namecis-(2R,3S)-2-methyl-3-[(1S)-1-(3-methylbutoxy)ethyl]-2-(3-oxobutyl)cyclopentan-1-one
PubChem CID11076912
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Namecis-(2R,3S)-2-methyl-3-[(1S)-1-(3-methylbutoxy)ethyl]-2-(3-oxobutyl)cyclopentan-1-one
SMILESCC(=O)CC[C@@]1(C)C(=O)CC[C@@H]1[C@H](C)OCCC(C)C
InChIInChI=1S/C17H30O3/c1-12(2)9-11-20-14(4)15-6-7-16(19)17(15,5)10-8-13(3)18/h12,14-15H,6-11H2,1-5H3/t14-,15+,17+/m0/s1
InChIKeyARWDCHNMOGGHNO-ZMSDIMECSA-N
XLogP3.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
CID 536789
4-hydroxy-3-[1-(3-methylbutoxy)ethyl]cyclohexan-1-one
CID 134270908
(1R,4S,5S,8R,9R,12R,13S,19R)-19-ethoxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecane-3,16-dione
CID 25243425
cis-(2R,3R)-2-but-3-enyl-2-methyl-3-propan-2-ylcyclopentan-1-one
CID 11424115
5-(4-methylpentoxy)pentan-2-one
CID 43793745
2-[(Z)-5-iodopent-4-enyl]-2-methyl-3-propan-2-ylcyclopentan-1-one
CID 101389500
2-methyl-2-(3-oxobutyl)oxolan-3-one
CID 130037810
3-[(3R,3aR,5aR,6R,9aR,9bR)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 11874495
1-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-5-methylhexan-1-one
CID 115276540
3,3-dimethyl-1-(5-methylhexanoyl)piperidin-4-one
CID 115276610
2-(1-methyl-2-oxo-5-propan-2-ylcyclopentyl)acetaldehyde
CID 86213229
4-(3-methylbutoxy)cyclohexane-1,3-dione
CID 168873468

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3S)-2-methyl-3-[(1S)-1-(3-methylbutoxy)ethyl]-2-(3-oxobutyl)cyclopentan-1-one?
The IUPAC name of cis-(2R,3S)-2-methyl-3-[(1S)-1-(3-methylbutoxy)ethyl]-2-(3-oxobutyl)cyclopentan-1-one (CID 11076912) is cis-(2R,3S)-2-methyl-3-[(1S)-1-(3-methylbutoxy)ethyl]-2-(3-oxobutyl)cyclopentan-1-one.
What is the SMILES notation for cis-(2R,3S)-2-methyl-3-[(1S)-1-(3-methylbutoxy)ethyl]-2-(3-oxobutyl)cyclopentan-1-one?
The canonical SMILES for cis-(2R,3S)-2-methyl-3-[(1S)-1-(3-methylbutoxy)ethyl]-2-(3-oxobutyl)cyclopentan-1-one is CC(=O)CC[C@@]1(C)C(=O)CC[C@@H]1[C@H](C)OCCC(C)C.
What is the InChIKey of cis-(2R,3S)-2-methyl-3-[(1S)-1-(3-methylbutoxy)ethyl]-2-(3-oxobutyl)cyclopentan-1-one?
The InChIKey is ARWDCHNMOGGHNO-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H30O3/c1-12(2)9-11-20-14(4)15-6-7-16(19)17(15,5)10-8-13(3)18/h12,14-15H,6-11H2,1-5H3/t14-,15+,17+/m0/s1.
What are the key properties of cis-(2R,3S)-2-methyl-3-[(1S)-1-(3-methylbutoxy)ethyl]-2-(3-oxobutyl)cyclopentan-1-one?
cis-(2R,3S)-2-methyl-3-[(1S)-1-(3-methylbutoxy)ethyl]-2-(3-oxobutyl)cyclopentan-1-one has a molecular weight of 282.42 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3S)-2-methyl-3-[(1S)-1-(3-methylbutoxy)ethyl]-2-(3-oxobutyl)cyclopentan-1-one is sourced from PubChem (CID 11076912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).