(3S)-1-chloro-3-ethylheptan-2-one

C9H17ClO — CID 163500403

IUPAC(3S)-1-chloro-3-ethylheptan-2-one
SMILESCCCC[C@H](CC)C(=O)CCl
InChIInChI=1S/C9H17ClO/c1-3-5-6-8(4-2)9(11)7-10/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyCUFXHGRDFWWIGM-QMMMGPOBSA-N
MW176.69 g/mol
LogP3.01
Rot. Bonds6

About (3S)-1-chloro-3-ethylheptan-2-one

(3S)-1-chloro-3-ethylheptan-2-one (PubChem CID 163500403) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is (3S)-1-chloro-3-ethylheptan-2-one.

Molecular Properties

Compound Name(3S)-1-chloro-3-ethylheptan-2-one
PubChem CID163500403
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name(3S)-1-chloro-3-ethylheptan-2-one
SMILESCCCC[C@H](CC)C(=O)CCl
InChIInChI=1S/C9H17ClO/c1-3-5-6-8(4-2)9(11)7-10/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyCUFXHGRDFWWIGM-QMMMGPOBSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-ethylpentadecan-6-one
CID 114966402
2-chloroacetic acid;2-ethylhexanoic acid;nickel
CID 174381559
5,11-diethyl-8,8-dimethylpentadecane-6,10-dione
CID 19870279
CID 21474875
CID 21474875
(4S)-4-ethyldecan-3-one
CID 134895926
2-ethylhexanoic acid;hexadecane
CID 174408772
6-ethyl-2-methyldecane-3,5-dione
CID 158922502
3,5-diethylnonan-4-one
CID 115785527
5-ethylundecan-4-one
CID 11687075
2-ethyl-N-[2-(2-ethylhexanoylamino)ethyl]hexanamide
CID 4675082
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397

Frequently Asked Questions

What is the IUPAC name of (3S)-1-chloro-3-ethylheptan-2-one?
The IUPAC name of (3S)-1-chloro-3-ethylheptan-2-one (CID 163500403) is (3S)-1-chloro-3-ethylheptan-2-one.
What is the SMILES notation for (3S)-1-chloro-3-ethylheptan-2-one?
The canonical SMILES for (3S)-1-chloro-3-ethylheptan-2-one is CCCC[C@H](CC)C(=O)CCl.
What is the InChIKey of (3S)-1-chloro-3-ethylheptan-2-one?
The InChIKey is CUFXHGRDFWWIGM-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17ClO/c1-3-5-6-8(4-2)9(11)7-10/h8H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-1-chloro-3-ethylheptan-2-one?
(3S)-1-chloro-3-ethylheptan-2-one has a molecular weight of 176.69 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-chloro-3-ethylheptan-2-one is sourced from PubChem (CID 163500403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).