2-chloro-1-[(2S,4R)-2-ethyl-2-methyloxan-4-yl]ethanone

C10H17ClO2 — CID 911155

IUPAC2-chloro-1-[(2S,4R)-2-ethyl-2-methyloxan-4-yl]ethanone
SMILESCC[C@@]1(C)C[C@H](C(=O)CCl)CCO1
InChIInChI=1S/C10H17ClO2/c1-3-10(2)6-8(4-5-13-10)9(12)7-11/h8H,3-7H2,1-2H3/t8-,10+/m1/s1
InChIKeyUISLDXZDDYXBAV-SCZZXKLOSA-N
MW204.70 g/mol
LogP2.39
Rot. Bonds3

About 2-chloro-1-[(2S,4R)-2-ethyl-2-methyloxan-4-yl]ethanone

2-chloro-1-[(2S,4R)-2-ethyl-2-methyloxan-4-yl]ethanone (PubChem CID 911155) has the molecular formula C10H17ClO2 and a molecular weight of 204.70 g/mol. Its IUPAC name is 2-chloro-1-[(2S,4R)-2-ethyl-2-methyloxan-4-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(2S,4R)-2-ethyl-2-methyloxan-4-yl]ethanone
PubChem CID911155
Molecular FormulaC10H17ClO2
Molecular Weight204.70 g/mol
Exact Mass204.09
IUPAC Name2-chloro-1-[(2S,4R)-2-ethyl-2-methyloxan-4-yl]ethanone
SMILESCC[C@@]1(C)C[C@H](C(=O)CCl)CCO1
InChIInChI=1S/C10H17ClO2/c1-3-10(2)6-8(4-5-13-10)9(12)7-11/h8H,3-7H2,1-2H3/t8-,10+/m1/s1
InChIKeyUISLDXZDDYXBAV-SCZZXKLOSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-dimethyloxan-4-yl)propan-1-one
CID 3342537
1-(2-ethyl-2-methyloxan-4-yl)ethanol
CID 66439157
2-[cyclopropyl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid
CID 65057470
2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxypentanoic acid
CID 83051691
N-cyclopropyl-4-[(2-ethyl-2-methyloxan-4-yl)amino]butanamide
CID 79395003
2-ethyl-2-methyloxane-4-carbonitrile
CID 12822947
1-(2-ethyl-2-methyloxan-4-yl)butan-1-ol
CID 83050928
2-[(2-ethyl-2-methyloxan-4-yl)amino]pentanoic acid
CID 65055607
N-ethyl-2-[(2-ethyl-2-methyloxan-4-yl)amino]-N-methylpropanamide
CID 103107156
2-[(2-ethyl-2-methyloxan-4-yl)amino]-2-methylpentanoic acid
CID 65055879
N-[4-(2-ethyl-2-methyloxan-4-yl)-1,3-thiazol-2-yl]acetamide
CID 13197230
4-(1-bromopropyl)-2-ethyl-2-methyloxane
CID 79308615

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(2S,4R)-2-ethyl-2-methyloxan-4-yl]ethanone?
The IUPAC name of 2-chloro-1-[(2S,4R)-2-ethyl-2-methyloxan-4-yl]ethanone (CID 911155) is 2-chloro-1-[(2S,4R)-2-ethyl-2-methyloxan-4-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(2S,4R)-2-ethyl-2-methyloxan-4-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(2S,4R)-2-ethyl-2-methyloxan-4-yl]ethanone is CC[C@@]1(C)C[C@H](C(=O)CCl)CCO1.
What is the InChIKey of 2-chloro-1-[(2S,4R)-2-ethyl-2-methyloxan-4-yl]ethanone?
The InChIKey is UISLDXZDDYXBAV-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H17ClO2/c1-3-10(2)6-8(4-5-13-10)9(12)7-11/h8H,3-7H2,1-2H3/t8-,10+/m1/s1.
What are the key properties of 2-chloro-1-[(2S,4R)-2-ethyl-2-methyloxan-4-yl]ethanone?
2-chloro-1-[(2S,4R)-2-ethyl-2-methyloxan-4-yl]ethanone has a molecular weight of 204.70 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(2S,4R)-2-ethyl-2-methyloxan-4-yl]ethanone is sourced from PubChem (CID 911155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).