ethyl carbonochloridate;pentanedial

C8H13ClO4 — CID 22320045

IUPACethyl carbonochloridate;pentanedial
SMILESCCOC(=O)Cl.O=CCCCC=O
InChIInChI=1S/C5H8O2.C3H5ClO2/c6-4-2-1-3-5-7;1-2-6-3(4)5/h4-5H,1-3H2;2H2,1H3
InChIKeyNLYIAMVRSIFVGC-UHFFFAOYSA-N
MW208.64 g/mol
LogP1.94
Rot. Bonds5

About ethyl carbonochloridate;pentanedial

ethyl carbonochloridate;pentanedial (PubChem CID 22320045) has the molecular formula C8H13ClO4 and a molecular weight of 208.64 g/mol. Its IUPAC name is ethyl carbonochloridate;pentanedial.

Molecular Properties

Compound Nameethyl carbonochloridate;pentanedial
PubChem CID22320045
Molecular FormulaC8H13ClO4
Molecular Weight208.64 g/mol
Exact Mass208.05
IUPAC Nameethyl carbonochloridate;pentanedial
SMILESCCOC(=O)Cl.O=CCCCC=O
InChIInChI=1S/C5H8O2.C3H5ClO2/c6-4-2-1-3-5-7;1-2-6-3(4)5/h4-5H,1-3H2;2H2,1H3
InChIKeyNLYIAMVRSIFVGC-UHFFFAOYSA-N
XLogP1.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl carbonochloridate;pentanedial with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl carbonochloridate;pentanedial?
The IUPAC name of ethyl carbonochloridate;pentanedial (CID 22320045) is ethyl carbonochloridate;pentanedial.
What is the SMILES notation for ethyl carbonochloridate;pentanedial?
The canonical SMILES for ethyl carbonochloridate;pentanedial is CCOC(=O)Cl.O=CCCCC=O.
What is the InChIKey of ethyl carbonochloridate;pentanedial?
The InChIKey is NLYIAMVRSIFVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C3H5ClO2/c6-4-2-1-3-5-7;1-2-6-3(4)5/h4-5H,1-3H2;2H2,1H3.
What are the key properties of ethyl carbonochloridate;pentanedial?
ethyl carbonochloridate;pentanedial has a molecular weight of 208.64 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbonochloridate;pentanedial is sourced from PubChem (CID 22320045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).