cis-(3R,4S)-3-ethyl-4-(2-hydroxyethyl)cyclopentan-1-one;ethane

C13H28O2 — CID 143550187

IUPACcis-(3R,4S)-3-ethyl-4-(2-hydroxyethyl)cyclopentan-1-one;ethane
SMILESCC.CC.CC[C@@H]1CC(=O)C[C@@H]1CCO
InChIInChI=1S/C9H16O2.2C2H6/c1-2-7-5-9(11)6-8(7)3-4-10;2*1-2/h7-8,10H,2-6H2,1H3;2*1-2H3/t7-,8+;;/m1../s1
InChIKeyOHAVBTBTAMNVAR-YUZCMTBUSA-N
MW216.36 g/mol
LogP3.43
Rot. Bonds3

About cis-(3R,4S)-3-ethyl-4-(2-hydroxyethyl)cyclopentan-1-one;ethane

cis-(3R,4S)-3-ethyl-4-(2-hydroxyethyl)cyclopentan-1-one;ethane (PubChem CID 143550187) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is cis-(3R,4S)-3-ethyl-4-(2-hydroxyethyl)cyclopentan-1-one;ethane.

Molecular Properties

Compound Namecis-(3R,4S)-3-ethyl-4-(2-hydroxyethyl)cyclopentan-1-one;ethane
PubChem CID143550187
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Namecis-(3R,4S)-3-ethyl-4-(2-hydroxyethyl)cyclopentan-1-one;ethane
SMILESCC.CC.CC[C@@H]1CC(=O)C[C@@H]1CCO
InChIInChI=1S/C9H16O2.2C2H6/c1-2-7-5-9(11)6-8(7)3-4-10;2*1-2/h7-8,10H,2-6H2,1H3;2*1-2H3/t7-,8+;;/m1../s1
InChIKeyOHAVBTBTAMNVAR-YUZCMTBUSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(3S,4R)-3,4-bis(hydroxymethyl)cyclopentan-1-one
CID 11389450
trans-methyl (1S,2R)-2-ethyl-4-oxocyclopentane-1-carboxylate
CID 57027626
3-ethyl-4-ethynylcyclopentan-1-one
CID 88890154
cis-(3R,4S)-3-hexyl-4-propylcyclopentan-1-one
CID 134987220
ethyl (2R)-2-ethyl-4-oxocyclopentane-1-carboxylate
CID 163993151
2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetic acid
CID 90987434
ethyl (1R)-2-ethyl-4-oxocyclopentane-1-carboxylate
CID 166968043
4-ethyl-6-(2-hydroxyethyl)-3-methyloxan-2-one
CID 134175530
2-[2,4-diethyl-3-(2-hydroxyethyl)cyclohexyl]ethanol
CID 58381850
4,5-diethylcyclohexene-1,2-dicarboxylic acid
CID 67933434
2-(2-bromoethyl)-3-(2-hydroxyethyl)cyclopentan-1-one
CID 89355792
methyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate
CID 54441543

Frequently Asked Questions

What is the IUPAC name of cis-(3R,4S)-3-ethyl-4-(2-hydroxyethyl)cyclopentan-1-one;ethane?
The IUPAC name of cis-(3R,4S)-3-ethyl-4-(2-hydroxyethyl)cyclopentan-1-one;ethane (CID 143550187) is cis-(3R,4S)-3-ethyl-4-(2-hydroxyethyl)cyclopentan-1-one;ethane.
What is the SMILES notation for cis-(3R,4S)-3-ethyl-4-(2-hydroxyethyl)cyclopentan-1-one;ethane?
The canonical SMILES for cis-(3R,4S)-3-ethyl-4-(2-hydroxyethyl)cyclopentan-1-one;ethane is CC.CC.CC[C@@H]1CC(=O)C[C@@H]1CCO.
What is the InChIKey of cis-(3R,4S)-3-ethyl-4-(2-hydroxyethyl)cyclopentan-1-one;ethane?
The InChIKey is OHAVBTBTAMNVAR-YUZCMTBUSA-N. The full InChI is InChI=1S/C9H16O2.2C2H6/c1-2-7-5-9(11)6-8(7)3-4-10;2*1-2/h7-8,10H,2-6H2,1H3;2*1-2H3/t7-,8+;;/m1../s1.
What are the key properties of cis-(3R,4S)-3-ethyl-4-(2-hydroxyethyl)cyclopentan-1-one;ethane?
cis-(3R,4S)-3-ethyl-4-(2-hydroxyethyl)cyclopentan-1-one;ethane has a molecular weight of 216.36 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4S)-3-ethyl-4-(2-hydroxyethyl)cyclopentan-1-one;ethane is sourced from PubChem (CID 143550187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).