[(4R)-2,2,3,5-tetramethylheptan-4-yl] carbonochloridate

C12H23ClO2 — CID 87111896

IUPAC[(4R)-2,2,3,5-tetramethylheptan-4-yl] carbonochloridate
SMILESCCC(C)[C@@H](OC(=O)Cl)C(C)C(C)(C)C
InChIInChI=1S/C12H23ClO2/c1-7-8(2)10(15-11(13)14)9(3)12(4,5)6/h8-10H,7H2,1-6H3/t8?,9?,10-/m1/s1
InChIKeyZFSWMPJSCHKJSQ-UDNWOFFPSA-N
MW234.77 g/mol
LogP4.46
Rot. Bonds4

About [(4R)-2,2,3,5-tetramethylheptan-4-yl] carbonochloridate

[(4R)-2,2,3,5-tetramethylheptan-4-yl] carbonochloridate (PubChem CID 87111896) has the molecular formula C12H23ClO2 and a molecular weight of 234.77 g/mol. Its IUPAC name is [(4R)-2,2,3,5-tetramethylheptan-4-yl] carbonochloridate.

Molecular Properties

Compound Name[(4R)-2,2,3,5-tetramethylheptan-4-yl] carbonochloridate
PubChem CID87111896
Molecular FormulaC12H23ClO2
Molecular Weight234.77 g/mol
Exact Mass234.14
IUPAC Name[(4R)-2,2,3,5-tetramethylheptan-4-yl] carbonochloridate
SMILESCCC(C)[C@@H](OC(=O)Cl)C(C)C(C)(C)C
InChIInChI=1S/C12H23ClO2/c1-7-8(2)10(15-11(13)14)9(3)12(4,5)6/h8-10H,7H2,1-6H3/t8?,9?,10-/m1/s1
InChIKeyZFSWMPJSCHKJSQ-UDNWOFFPSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.77
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R)-2,2,3,5-tetramethylheptan-4-yl] carbonochloridate?
The IUPAC name of [(4R)-2,2,3,5-tetramethylheptan-4-yl] carbonochloridate (CID 87111896) is [(4R)-2,2,3,5-tetramethylheptan-4-yl] carbonochloridate.
What is the SMILES notation for [(4R)-2,2,3,5-tetramethylheptan-4-yl] carbonochloridate?
The canonical SMILES for [(4R)-2,2,3,5-tetramethylheptan-4-yl] carbonochloridate is CCC(C)[C@@H](OC(=O)Cl)C(C)C(C)(C)C.
What is the InChIKey of [(4R)-2,2,3,5-tetramethylheptan-4-yl] carbonochloridate?
The InChIKey is ZFSWMPJSCHKJSQ-UDNWOFFPSA-N. The full InChI is InChI=1S/C12H23ClO2/c1-7-8(2)10(15-11(13)14)9(3)12(4,5)6/h8-10H,7H2,1-6H3/t8?,9?,10-/m1/s1.
What are the key properties of [(4R)-2,2,3,5-tetramethylheptan-4-yl] carbonochloridate?
[(4R)-2,2,3,5-tetramethylheptan-4-yl] carbonochloridate has a molecular weight of 234.77 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2,2,3,5-tetramethylheptan-4-yl] carbonochloridate is sourced from PubChem (CID 87111896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).