heptadecanedioic acid

C17H32O4 — CID 3083765

IUPACheptadecanedioic acid
SMILESO=C(O)CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C17H32O4/c18-16(19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(20)21/h1-15H2,(H,18,19)(H,20,21)
InChIKeyQCNWZROVPSVEJA-UHFFFAOYSA-N
MW300.44 g/mol
LogP5.01
Rot. Bonds16

About heptadecanedioic acid

heptadecanedioic acid (PubChem CID 3083765) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is heptadecanedioic acid.

Molecular Properties

Compound Nameheptadecanedioic acid
PubChem CID3083765
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Nameheptadecanedioic acid
SMILESO=C(O)CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C17H32O4/c18-16(19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(20)21/h1-15H2,(H,18,19)(H,20,21)
InChIKeyQCNWZROVPSVEJA-UHFFFAOYSA-N
XLogP5.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.01
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

tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
butanedioic acid;decanedioic acid;hexanedioic acid;octanedioic acid
CID 157217252
azane;tridecanedioic acid
CID 174979532
azane;decanedioic acid;nonanedioic acid
CID 174896485
heptanedioic acid;dihydrochloride
CID 87431923

Frequently Asked Questions

What is the IUPAC name of heptadecanedioic acid?
The IUPAC name of heptadecanedioic acid (CID 3083765) is heptadecanedioic acid.
What is the SMILES notation for heptadecanedioic acid?
The canonical SMILES for heptadecanedioic acid is O=C(O)CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of heptadecanedioic acid?
The InChIKey is QCNWZROVPSVEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c18-16(19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(20)21/h1-15H2,(H,18,19)(H,20,21).
What are the key properties of heptadecanedioic acid?
heptadecanedioic acid has a molecular weight of 300.44 g/mol, XLogP of 5.01, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecanedioic acid is sourced from PubChem (CID 3083765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).