hexan-2-yl carbonochloridate

C7H13ClO2 — CID 13292917

IUPAChexan-2-yl carbonochloridate
SMILESCCCCC(C)OC(=O)Cl
InChIInChI=1S/C7H13ClO2/c1-3-4-5-6(2)10-7(8)9/h6H,3-5H2,1-2H3
InChIKeyZLKKDYSCTUTSNA-UHFFFAOYSA-N
MW164.63 g/mol
LogP2.94
Rot. Bonds4

About hexan-2-yl carbonochloridate

hexan-2-yl carbonochloridate (PubChem CID 13292917) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is hexan-2-yl carbonochloridate.

Molecular Properties

Compound Namehexan-2-yl carbonochloridate
PubChem CID13292917
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Namehexan-2-yl carbonochloridate
SMILESCCCCC(C)OC(=O)Cl
InChIInChI=1S/C7H13ClO2/c1-3-4-5-6(2)10-7(8)9/h6H,3-5H2,1-2H3
InChIKeyZLKKDYSCTUTSNA-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of hexan-2-yl carbonochloridate?
The IUPAC name of hexan-2-yl carbonochloridate (CID 13292917) is hexan-2-yl carbonochloridate.
What is the SMILES notation for hexan-2-yl carbonochloridate?
The canonical SMILES for hexan-2-yl carbonochloridate is CCCCC(C)OC(=O)Cl.
What is the InChIKey of hexan-2-yl carbonochloridate?
The InChIKey is ZLKKDYSCTUTSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2/c1-3-4-5-6(2)10-7(8)9/h6H,3-5H2,1-2H3.
What are the key properties of hexan-2-yl carbonochloridate?
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 hexan-2-yl carbonochloridate is sourced from PubChem (CID 13292917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).