(3R)-3,5,5-trimethylhexanoyl chloride

C9H17ClO — CID 7171810

IUPAC(3R)-3,5,5-trimethylhexanoyl chloride
SMILESC[C@@H](CC(=O)Cl)CC(C)(C)C
InChIInChI=1S/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyGEKPNPPFAYJZRD-ZETCQYMHSA-N
MW176.69 g/mol
LogP3.21
Rot. Bonds3

About (3R)-3,5,5-trimethylhexanoyl chloride

(3R)-3,5,5-trimethylhexanoyl chloride (PubChem CID 7171810) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is (3R)-3,5,5-trimethylhexanoyl chloride.

Molecular Properties

Compound Name(3R)-3,5,5-trimethylhexanoyl chloride
PubChem CID7171810
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name(3R)-3,5,5-trimethylhexanoyl chloride
SMILESC[C@@H](CC(=O)Cl)CC(C)(C)C
InChIInChI=1S/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyGEKPNPPFAYJZRD-ZETCQYMHSA-N
XLogP3.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 5484103
CID 5484103
3,5,5-trimethylhexanoic acid;zirconium
CID 174506676
manganese;3,5,5-trimethylhexanoic acid
CID 170844741
zinc bis(3,5,5-trimethylhexanoate)
CID 20846402
[(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate
CID 98080102
2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate
CID 91728705
iron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate)
CID 90474779
3,5,5-trimethylhexanehydrazide
CID 142619235
2,2-diethyl-4,6,6-trimethylheptanoyl chloride
CID 71389962
N-(2-chloroethyl)-3,5,5-trimethylhexanamide
CID 61286860
ethane;2,2,4,6,6-pentamethylheptane
CID 142211592
N-(2-chloroethyl)-N,3,5,5-tetramethylhexanamide
CID 106441524

Frequently Asked Questions

What is the IUPAC name of (3R)-3,5,5-trimethylhexanoyl chloride?
The IUPAC name of (3R)-3,5,5-trimethylhexanoyl chloride (CID 7171810) is (3R)-3,5,5-trimethylhexanoyl chloride.
What is the SMILES notation for (3R)-3,5,5-trimethylhexanoyl chloride?
The canonical SMILES for (3R)-3,5,5-trimethylhexanoyl chloride is C[C@@H](CC(=O)Cl)CC(C)(C)C.
What is the InChIKey of (3R)-3,5,5-trimethylhexanoyl chloride?
The InChIKey is GEKPNPPFAYJZRD-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3/t7-/m0/s1.
What are the key properties of (3R)-3,5,5-trimethylhexanoyl chloride?
(3R)-3,5,5-trimethylhexanoyl chloride has a molecular weight of 176.69 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,5,5-trimethylhexanoyl chloride is sourced from PubChem (CID 7171810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).