heptanoic acid

C7H14O2 — CID 8094

IUPACheptanoic acid
SMILESCCCCCCC(=O)O
InChIInChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKeyMNWFXJYAOYHMED-UHFFFAOYSA-N
MW130.19 g/mol
LogP2.04
Rot. Bonds5

About heptanoic acid

heptanoic acid (PubChem CID 8094) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is heptanoic acid.

Molecular Properties

Compound Nameheptanoic acid
PubChem CID8094
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Nameheptanoic acid
SMILESCCCCCCC(=O)O
InChIInChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKeyMNWFXJYAOYHMED-UHFFFAOYSA-N
XLogP2.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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
Palmitic Acid
CID 985
Azelaic Acid
CID 2266
Stearic Acid
CID 5281
Hexanoic Acid
CID 8892
Myristic Acid
CID 11005
Sebacic Acid
CID 5192
Undecanoic Acid
CID 8180

Frequently Asked Questions

What is the IUPAC name of heptanoic acid?
The IUPAC name of heptanoic acid (CID 8094) is heptanoic acid.
What is the SMILES notation for heptanoic acid?
The canonical SMILES for heptanoic acid is CCCCCCC(=O)O.
What is the InChIKey of heptanoic acid?
The InChIKey is MNWFXJYAOYHMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9).
What are the key properties of heptanoic acid?
heptanoic acid has a molecular weight of 130.19 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptanoic acid is sourced from PubChem (CID 8094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).