[(2R)-hexan-2-yl] carbonochloridate

C7H13ClO2 — CID 124629804

IUPAC[(2R)-hexan-2-yl] carbonochloridate
SMILESCCCC[C@@H](C)OC(=O)Cl
InChIInChI=1S/C7H13ClO2/c1-3-4-5-6(2)10-7(8)9/h6H,3-5H2,1-2H3/t6-/m1/s1
InChIKeyZLKKDYSCTUTSNA-ZCFIWIBFSA-N
MW164.63 g/mol
LogP2.94
Rot. Bonds4

About [(2R)-hexan-2-yl] carbonochloridate

[(2R)-hexan-2-yl] carbonochloridate (PubChem CID 124629804) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is [(2R)-hexan-2-yl] carbonochloridate.

Molecular Properties

Compound Name[(2R)-hexan-2-yl] carbonochloridate
PubChem CID124629804
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Name[(2R)-hexan-2-yl] carbonochloridate
SMILESCCCC[C@@H](C)OC(=O)Cl
InChIInChI=1S/C7H13ClO2/c1-3-4-5-6(2)10-7(8)9/h6H,3-5H2,1-2H3/t6-/m1/s1
InChIKeyZLKKDYSCTUTSNA-ZCFIWIBFSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexan-2-yl acetate;methane
CID 159910641
hexan-2-yl propanoate
CID 54289868
hexan-2-yl 2-methyl-3-oxobutanoate
CID 141115221
hexan-2-yl N,N-dichlorocarbamate
CID 23320294
3-hexan-2-yloxy-3-oxopropanoic acid
CID 87839274
pentacosan-2-yl acetate
CID 173416941
heptan-2-yloxymethanethioic S-acid
CID 174407219
heptadecan-2-yl hydrogen carbonate
CID 87300493
heptan-2-yl 5-chloro-5-oxopentanoate
CID 91714634
3-carbonochloridoyloxybutyl propanoate
CID 154944662
hexan-2-yl 3-sulfanylpropanoate
CID 139997054
hexan-2-yl 3-hydroxyprop-2-enoate
CID 173374919

Frequently Asked Questions

What is the IUPAC name of [(2R)-hexan-2-yl] carbonochloridate?
The IUPAC name of [(2R)-hexan-2-yl] carbonochloridate (CID 124629804) is [(2R)-hexan-2-yl] carbonochloridate.
What is the SMILES notation for [(2R)-hexan-2-yl] carbonochloridate?
The canonical SMILES for [(2R)-hexan-2-yl] carbonochloridate is CCCC[C@@H](C)OC(=O)Cl.
What is the InChIKey of [(2R)-hexan-2-yl] carbonochloridate?
The InChIKey is ZLKKDYSCTUTSNA-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H13ClO2/c1-3-4-5-6(2)10-7(8)9/h6H,3-5H2,1-2H3/t6-/m1/s1.
What are the key properties of [(2R)-hexan-2-yl] carbonochloridate?
[(2R)-hexan-2-yl] carbonochloridate has a molecular weight of 164.63 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-hexan-2-yl] carbonochloridate is sourced from PubChem (CID 124629804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).