acetic acid;N-octylhexacosanamide

C36H73NO3 — CID 175173130

IUPACacetic acid;N-octylhexacosanamide
SMILESCC(=O)O.CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCCCCC
InChIInChI=1S/C34H69NO.C2H4O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34(36)35-33-31-29-10-8-6-4-2;1-2(3)4/h3-33H2,1-2H3,(H,35,36);1H3,(H,3,4)
InChIKeyVUTQMANIFCHPMB-UHFFFAOYSA-N
MW567.98 g/mol
LogP11.94
Rot. Bonds31

About acetic acid;N-octylhexacosanamide

acetic acid;N-octylhexacosanamide (PubChem CID 175173130) has the molecular formula C36H73NO3 and a molecular weight of 567.98 g/mol. Its IUPAC name is acetic acid;N-octylhexacosanamide.

Molecular Properties

Compound Nameacetic acid;N-octylhexacosanamide
PubChem CID175173130
Molecular FormulaC36H73NO3
Molecular Weight567.98 g/mol
Exact Mass567.56
IUPAC Nameacetic acid;N-octylhexacosanamide
SMILESCC(=O)O.CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCCCCC
InChIInChI=1S/C34H69NO.C2H4O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34(36)35-33-31-29-10-8-6-4-2;1-2(3)4/h3-33H2,1-2H3,(H,35,36);1H3,(H,3,4)
InChIKeyVUTQMANIFCHPMB-UHFFFAOYSA-N
XLogP11.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.98
LogP ≤ 511.94
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

N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-nonyltridecanamide
CID 154228217
N-pentylicosanamide
CID 139961886
N-hexadecylhexanamide
CID 4953738

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-octylhexacosanamide?
The IUPAC name of acetic acid;N-octylhexacosanamide (CID 175173130) is acetic acid;N-octylhexacosanamide.
What is the SMILES notation for acetic acid;N-octylhexacosanamide?
The canonical SMILES for acetic acid;N-octylhexacosanamide is CC(=O)O.CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCCCCC.
What is the InChIKey of acetic acid;N-octylhexacosanamide?
The InChIKey is VUTQMANIFCHPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H69NO.C2H4O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34(36)35-33-31-29-10-8-6-4-2;1-2(3)4/h3-33H2,1-2H3,(H,35,36);1H3,(H,3,4).
What are the key properties of acetic acid;N-octylhexacosanamide?
acetic acid;N-octylhexacosanamide has a molecular weight of 567.98 g/mol, XLogP of 11.94, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-octylhexacosanamide is sourced from PubChem (CID 175173130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).