(2S,3S)-2-chloro-3,7-dimethyloctanoyl chloride

C10H18Cl2O — CID 88646645

IUPAC(2S,3S)-2-chloro-3,7-dimethyloctanoyl chloride
SMILESCC(C)CCC[C@H](C)[C@H](Cl)C(=O)Cl
InChIInChI=1S/C10H18Cl2O/c1-7(2)5-4-6-8(3)9(11)10(12)13/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1
InChIKeyXSFWGICJYORTNK-IUCAKERBSA-N
MW225.16 g/mol
LogP3.82
Rot. Bonds6

About (2S,3S)-2-chloro-3,7-dimethyloctanoyl chloride

(2S,3S)-2-chloro-3,7-dimethyloctanoyl chloride (PubChem CID 88646645) has the molecular formula C10H18Cl2O and a molecular weight of 225.16 g/mol. Its IUPAC name is (2S,3S)-2-chloro-3,7-dimethyloctanoyl chloride.

Molecular Properties

Compound Name(2S,3S)-2-chloro-3,7-dimethyloctanoyl chloride
PubChem CID88646645
Molecular FormulaC10H18Cl2O
Molecular Weight225.16 g/mol
Exact Mass224.07
IUPAC Name(2S,3S)-2-chloro-3,7-dimethyloctanoyl chloride
SMILESCC(C)CCC[C@H](C)[C@H](Cl)C(=O)Cl
InChIInChI=1S/C10H18Cl2O/c1-7(2)5-4-6-8(3)9(11)10(12)13/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1
InChIKeyXSFWGICJYORTNK-IUCAKERBSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-chloro-3,7-dimethyloctanoyl chloride?
The IUPAC name of (2S,3S)-2-chloro-3,7-dimethyloctanoyl chloride (CID 88646645) is (2S,3S)-2-chloro-3,7-dimethyloctanoyl chloride.
What is the SMILES notation for (2S,3S)-2-chloro-3,7-dimethyloctanoyl chloride?
The canonical SMILES for (2S,3S)-2-chloro-3,7-dimethyloctanoyl chloride is CC(C)CCC[C@H](C)[C@H](Cl)C(=O)Cl.
What is the InChIKey of (2S,3S)-2-chloro-3,7-dimethyloctanoyl chloride?
The InChIKey is XSFWGICJYORTNK-IUCAKERBSA-N. The full InChI is InChI=1S/C10H18Cl2O/c1-7(2)5-4-6-8(3)9(11)10(12)13/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-2-chloro-3,7-dimethyloctanoyl chloride?
(2S,3S)-2-chloro-3,7-dimethyloctanoyl chloride has a molecular weight of 225.16 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-chloro-3,7-dimethyloctanoyl chloride is sourced from PubChem (CID 88646645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).