hexanedioic acid;propan-2-one

C9H16O5 — CID 158520683

IUPAChexanedioic acid;propan-2-one
SMILESCC(C)=O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4.C3H6O/c7-5(8)3-1-2-4-6(9)10;1-3(2)4/h1-4H2,(H,7,8)(H,9,10);1-2H3
InChIKeyHMEIRFWCTWTHPU-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.31
Rot. Bonds5

About hexanedioic acid;propan-2-one

hexanedioic acid;propan-2-one (PubChem CID 158520683) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is hexanedioic acid;propan-2-one.

Molecular Properties

Compound Namehexanedioic acid;propan-2-one
PubChem CID158520683
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Namehexanedioic acid;propan-2-one
SMILESCC(C)=O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4.C3H6O/c7-5(8)3-1-2-4-6(9)10;1-3(2)4/h1-4H2,(H,7,8)(H,9,10);1-2H3
InChIKeyHMEIRFWCTWTHPU-UHFFFAOYSA-N
XLogP1.31
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexadecanoic acid;propan-2-one
CID 87722461
decanoic acid;propan-2-one
CID 158596023
methanol;tridecanedioic acid
CID 175511493
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
tridecanedioic acid;undecanedioic acid
CID 158333715
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
azane;hexanedioic acid
CID 14323449
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965

Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;propan-2-one?
The IUPAC name of hexanedioic acid;propan-2-one (CID 158520683) is hexanedioic acid;propan-2-one.
What is the SMILES notation for hexanedioic acid;propan-2-one?
The canonical SMILES for hexanedioic acid;propan-2-one is CC(C)=O.O=C(O)CCCCC(=O)O.
What is the InChIKey of hexanedioic acid;propan-2-one?
The InChIKey is HMEIRFWCTWTHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C3H6O/c7-5(8)3-1-2-4-6(9)10;1-3(2)4/h1-4H2,(H,7,8)(H,9,10);1-2H3.
What are the key properties of hexanedioic acid;propan-2-one?
hexanedioic acid;propan-2-one has a molecular weight of 204.22 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;propan-2-one is sourced from PubChem (CID 158520683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).