heptanedioic acid

C7H12O4 — CID 385

IUPACheptanedioic acid
SMILESO=C(O)CCCCCC(=O)O
InChIInChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
InChIKeyWLJVNTCWHIRURA-UHFFFAOYSA-N
MW160.17 g/mol
LogP1.11
Rot. Bonds6

About heptanedioic acid

heptanedioic acid (PubChem CID 385) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is heptanedioic acid.

Molecular Properties

Compound Nameheptanedioic acid
PubChem CID385
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Nameheptanedioic acid
SMILESO=C(O)CCCCCC(=O)O
InChIInChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
InChIKeyWLJVNTCWHIRURA-UHFFFAOYSA-N
XLogP1.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Octanoic Acid
CID 379
Decanoic Acid
CID 2969
Lauric Acid
CID 3893
Nonanoic Acid
CID 8158
Adipic Acid
CID 196
Azelaic Acid
CID 2266
Heptanoic Acid
CID 8094
Hexanoic Acid
CID 8892
Myristic Acid
CID 11005
Sebacic Acid
CID 5192
Undecanoic Acid
CID 8180
Dodecanedioic Acid
CID 12736

Frequently Asked Questions

What is the IUPAC name of heptanedioic acid?
The IUPAC name of heptanedioic acid (CID 385) is heptanedioic acid.
What is the SMILES notation for heptanedioic acid?
The canonical SMILES for heptanedioic acid is O=C(O)CCCCCC(=O)O.
What is the InChIKey of heptanedioic acid?
The InChIKey is WLJVNTCWHIRURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11).
What are the key properties of heptanedioic acid?
heptanedioic acid has a molecular weight of 160.17 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptanedioic acid is sourced from PubChem (CID 385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).