(3R,5R)-5-(chloromethyl)-3,5-dihydroxy-6,6-dimethylheptanoic acid

C10H19ClO4 — CID 57053818

IUPAC(3R,5R)-5-(chloromethyl)-3,5-dihydroxy-6,6-dimethylheptanoic acid
SMILESCC(C)(C)[C@@](O)(CCl)C[C@@H](O)CC(=O)O
InChIInChI=1S/C10H19ClO4/c1-9(2,3)10(15,6-11)5-7(12)4-8(13)14/h7,12,15H,4-6H2,1-3H3,(H,13,14)/t7-,10-/m0/s1
InChIKeyXOCNQRZEEBPERN-XVKPBYJWSA-N
MW238.71 g/mol
LogP1.23
Rot. Bonds5

About (3R,5R)-5-(chloromethyl)-3,5-dihydroxy-6,6-dimethylheptanoic acid

(3R,5R)-5-(chloromethyl)-3,5-dihydroxy-6,6-dimethylheptanoic acid (PubChem CID 57053818) has the molecular formula C10H19ClO4 and a molecular weight of 238.71 g/mol. Its IUPAC name is (3R,5R)-5-(chloromethyl)-3,5-dihydroxy-6,6-dimethylheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-5-(chloromethyl)-3,5-dihydroxy-6,6-dimethylheptanoic acid
PubChem CID57053818
Molecular FormulaC10H19ClO4
Molecular Weight238.71 g/mol
Exact Mass238.10
IUPAC Name(3R,5R)-5-(chloromethyl)-3,5-dihydroxy-6,6-dimethylheptanoic acid
SMILESCC(C)(C)[C@@](O)(CCl)C[C@@H](O)CC(=O)O
InChIInChI=1S/C10H19ClO4/c1-9(2,3)10(15,6-11)5-7(12)4-8(13)14/h7,12,15H,4-6H2,1-3H3,(H,13,14)/t7-,10-/m0/s1
InChIKeyXOCNQRZEEBPERN-XVKPBYJWSA-N
XLogP1.23
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-(chloromethyl)-3,5-dihydroxy-6,6-dimethylheptanoic acid?
The IUPAC name of (3R,5R)-5-(chloromethyl)-3,5-dihydroxy-6,6-dimethylheptanoic acid (CID 57053818) is (3R,5R)-5-(chloromethyl)-3,5-dihydroxy-6,6-dimethylheptanoic acid.
What is the SMILES notation for (3R,5R)-5-(chloromethyl)-3,5-dihydroxy-6,6-dimethylheptanoic acid?
The canonical SMILES for (3R,5R)-5-(chloromethyl)-3,5-dihydroxy-6,6-dimethylheptanoic acid is CC(C)(C)[C@@](O)(CCl)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5R)-5-(chloromethyl)-3,5-dihydroxy-6,6-dimethylheptanoic acid?
The InChIKey is XOCNQRZEEBPERN-XVKPBYJWSA-N. The full InChI is InChI=1S/C10H19ClO4/c1-9(2,3)10(15,6-11)5-7(12)4-8(13)14/h7,12,15H,4-6H2,1-3H3,(H,13,14)/t7-,10-/m0/s1.
What are the key properties of (3R,5R)-5-(chloromethyl)-3,5-dihydroxy-6,6-dimethylheptanoic acid?
(3R,5R)-5-(chloromethyl)-3,5-dihydroxy-6,6-dimethylheptanoic acid has a molecular weight of 238.71 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-(chloromethyl)-3,5-dihydroxy-6,6-dimethylheptanoic acid is sourced from PubChem (CID 57053818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).