chloromethane;pentanedioic acid

C6H11ClO4 — CID 159659659

IUPACchloromethane;pentanedioic acid
SMILESCCl.O=C(O)CCCC(=O)O
InChIInChI=1S/C5H8O4.CH3Cl/c6-4(7)2-1-3-5(8)9;1-2/h1-3H2,(H,6,7)(H,8,9);1H3
InChIKeyMSQDHKMOCUZOIP-UHFFFAOYSA-N
MW182.60 g/mol
LogP1.18
Rot. Bonds4

About chloromethane;pentanedioic acid

chloromethane;pentanedioic acid (PubChem CID 159659659) has the molecular formula C6H11ClO4 and a molecular weight of 182.60 g/mol. Its IUPAC name is chloromethane;pentanedioic acid.

Molecular Properties

Compound Namechloromethane;pentanedioic acid
PubChem CID159659659
Molecular FormulaC6H11ClO4
Molecular Weight182.60 g/mol
Exact Mass182.03
IUPAC Namechloromethane;pentanedioic acid
SMILESCCl.O=C(O)CCCC(=O)O
InChIInChI=1S/C5H8O4.CH3Cl/c6-4(7)2-1-3-5(8)9;1-2/h1-3H2,(H,6,7)(H,8,9);1H3
InChIKeyMSQDHKMOCUZOIP-UHFFFAOYSA-N
XLogP1.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.60
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

erbium;pentanedioic acid
CID 87931794
azane;bis(pentanedioic acid)
CID 138524332
CID 87067075
CID 87067075
pentanedioic acid;stibane
CID 173344083
acetamide;pentanedioic acid
CID 160895913
chloromethane;11-chloroundecanoic acid
CID 162366476
hydrazine;pentanedioic acid;dihydrate
CID 172730564
methanol;tridecanedioic acid
CID 175511493
hexanedioic acid;propan-2-one
CID 158520683
hypochlorous acid;pentanoic acid
CID 157152267
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
triacontanedioic acid
CID 5322010

Frequently Asked Questions

What is the IUPAC name of chloromethane;pentanedioic acid?
The IUPAC name of chloromethane;pentanedioic acid (CID 159659659) is chloromethane;pentanedioic acid.
What is the SMILES notation for chloromethane;pentanedioic acid?
The canonical SMILES for chloromethane;pentanedioic acid is CCl.O=C(O)CCCC(=O)O.
What is the InChIKey of chloromethane;pentanedioic acid?
The InChIKey is MSQDHKMOCUZOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4.CH3Cl/c6-4(7)2-1-3-5(8)9;1-2/h1-3H2,(H,6,7)(H,8,9);1H3.
What are the key properties of chloromethane;pentanedioic acid?
chloromethane;pentanedioic acid has a molecular weight of 182.60 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;pentanedioic acid is sourced from PubChem (CID 159659659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).