acetic acid;octadecanoyl octadecanoate

C38H74O5 — CID 174501345

IUPACacetic acid;octadecanoyl octadecanoate
SMILESCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O3.C2H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4/h3-34H2,1-2H3;1H3,(H,3,4)
InChIKeyVKJGBHGSNGLZMS-UHFFFAOYSA-N
MW611.01 g/mol
LogP12.67
Rot. Bonds32

About acetic acid;octadecanoyl octadecanoate

acetic acid;octadecanoyl octadecanoate (PubChem CID 174501345) has the molecular formula C38H74O5 and a molecular weight of 611.01 g/mol. Its IUPAC name is acetic acid;octadecanoyl octadecanoate.

Molecular Properties

Compound Nameacetic acid;octadecanoyl octadecanoate
PubChem CID174501345
Molecular FormulaC38H74O5
Molecular Weight611.01 g/mol
Exact Mass610.55
IUPAC Nameacetic acid;octadecanoyl octadecanoate
SMILESCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O3.C2H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4/h3-34H2,1-2H3;1H3,(H,3,4)
InChIKeyVKJGBHGSNGLZMS-UHFFFAOYSA-N
XLogP12.67
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.01
LogP ≤ 512.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;sulfane
CID 174888621
9-decanoyloxy-9-oxononanoic acid
CID 170637743
8-dodecanoyloxy-8-oxooctanoic acid
CID 175147193
dodecanoyl dodecanoate;ethanol
CID 157135932
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344
alumane;tetradecanoyl tetradecanoate;zinc
CID 173056587

Frequently Asked Questions

What is the IUPAC name of acetic acid;octadecanoyl octadecanoate?
The IUPAC name of acetic acid;octadecanoyl octadecanoate (CID 174501345) is acetic acid;octadecanoyl octadecanoate.
What is the SMILES notation for acetic acid;octadecanoyl octadecanoate?
The canonical SMILES for acetic acid;octadecanoyl octadecanoate is CC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of acetic acid;octadecanoyl octadecanoate?
The InChIKey is VKJGBHGSNGLZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O3.C2H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4/h3-34H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;octadecanoyl octadecanoate?
acetic acid;octadecanoyl octadecanoate has a molecular weight of 611.01 g/mol, XLogP of 12.67, 32 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;octadecanoyl octadecanoate is sourced from PubChem (CID 174501345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).