butan-2-yl carbonochloridate

C5H9ClO2 — CID 11829505

IUPACbutan-2-yl carbonochloridate
SMILESCCC(C)OC(=O)Cl
InChIInChI=1S/C5H9ClO2/c1-3-4(2)8-5(6)7/h4H,3H2,1-2H3
InChIKeyYSMHTFWPDRJCMN-UHFFFAOYSA-N
MW136.58 g/mol
LogP2.16
Rot. Bonds2

About butan-2-yl carbonochloridate

butan-2-yl carbonochloridate (PubChem CID 11829505) has the molecular formula C5H9ClO2 and a molecular weight of 136.58 g/mol. Its IUPAC name is butan-2-yl carbonochloridate.

Molecular Properties

Compound Namebutan-2-yl carbonochloridate
PubChem CID11829505
Molecular FormulaC5H9ClO2
Molecular Weight136.58 g/mol
Exact Mass136.03
IUPAC Namebutan-2-yl carbonochloridate
SMILESCCC(C)OC(=O)Cl
InChIInChI=1S/C5H9ClO2/c1-3-4(2)8-5(6)7/h4H,3H2,1-2H3
InChIKeyYSMHTFWPDRJCMN-UHFFFAOYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.58
LogP ≤ 52.16
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 butan-2-yl carbonochloridate?
The IUPAC name of butan-2-yl carbonochloridate (CID 11829505) is butan-2-yl carbonochloridate.
What is the SMILES notation for butan-2-yl carbonochloridate?
The canonical SMILES for butan-2-yl carbonochloridate is CCC(C)OC(=O)Cl.
What is the InChIKey of butan-2-yl carbonochloridate?
The InChIKey is YSMHTFWPDRJCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2/c1-3-4(2)8-5(6)7/h4H,3H2,1-2H3.
What are the key properties of butan-2-yl carbonochloridate?
butan-2-yl carbonochloridate has a molecular weight of 136.58 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl carbonochloridate is sourced from PubChem (CID 11829505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).