13-(heptanoylamino)tridec-8-enoic acid

C20H37NO3 — CID 74960045

IUPAC13-(heptanoylamino)tridec-8-enoic acid
SMILESCCCCCCC(=O)NCCCCC=CCCCCCCC(=O)O
InChIInChI=1S/C20H37NO3/c1-2-3-4-13-16-19(22)21-18-15-12-10-8-6-5-7-9-11-14-17-20(23)24/h6,8H,2-5,7,9-18H2,1H3,(H,21,22)(H,23,24)
InChIKeyQCBRCTHDMJHJJU-UHFFFAOYSA-N
MW339.52 g/mol
LogP5.22
Rot. Bonds17

About 13-(heptanoylamino)tridec-8-enoic acid

13-(heptanoylamino)tridec-8-enoic acid (PubChem CID 74960045) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is 13-(heptanoylamino)tridec-8-enoic acid.

Molecular Properties

Compound Name13-(heptanoylamino)tridec-8-enoic acid
PubChem CID74960045
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name13-(heptanoylamino)tridec-8-enoic acid
SMILESCCCCCCC(=O)NCCCCC=CCCCCCCC(=O)O
InChIInChI=1S/C20H37NO3/c1-2-3-4-13-16-19(22)21-18-15-12-10-8-6-5-7-9-11-14-17-20(23)24/h6,8H,2-5,7,9-18H2,1H3,(H,21,22)(H,23,24)
InChIKeyQCBRCTHDMJHJJU-UHFFFAOYSA-N
XLogP5.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Oleoylglycine
CID 6436908
9-Octadecenoic acid (9Z)-, compd. with N-butyl-1-butanamine (1:1)
CID 5354265
N-Linoleoyl glycine
CID 6433346
N-oleoyl leucine
CID 52922067
Ricinoleamide MEA
CID 20838731
N-arachidonoyl GABA
CID 16759310
9-Octadecenoic acid (9Z)-, compd. with (9Z)-9-octadecen-1-amine (1:1)
CID 6438187
9-Octadecenoic acid (9Z)-, compd. with N1-(2-aminoethyl)-1,2-ethanediamine (1:?)
CID 6441410
N-oleoyl isoleucine
CID 52922065
13-(3-Pentyluredo)tridec-8(Z)-enoic acid
CID 44234656
Potassium Cocoyl Glycinate
CID 168006456
9-Octadecenoic acid (9Z)-, compd. with N1-(9Z)-9-octadecen-1-yl-1,3-propanediamine (1:?)
CID 6441611

Frequently Asked Questions

What is the IUPAC name of 13-(heptanoylamino)tridec-8-enoic acid?
The IUPAC name of 13-(heptanoylamino)tridec-8-enoic acid (CID 74960045) is 13-(heptanoylamino)tridec-8-enoic acid.
What is the SMILES notation for 13-(heptanoylamino)tridec-8-enoic acid?
The canonical SMILES for 13-(heptanoylamino)tridec-8-enoic acid is CCCCCCC(=O)NCCCCC=CCCCCCCC(=O)O.
What is the InChIKey of 13-(heptanoylamino)tridec-8-enoic acid?
The InChIKey is QCBRCTHDMJHJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO3/c1-2-3-4-13-16-19(22)21-18-15-12-10-8-6-5-7-9-11-14-17-20(23)24/h6,8H,2-5,7,9-18H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 13-(heptanoylamino)tridec-8-enoic acid?
13-(heptanoylamino)tridec-8-enoic acid has a molecular weight of 339.52 g/mol, XLogP of 5.22, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(heptanoylamino)tridec-8-enoic acid is sourced from PubChem (CID 74960045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).