acetyl dodecanoate;azane

C14H29NO3 — CID 174531393

IUPACacetyl dodecanoate;azane
SMILESCCCCCCCCCCCC(=O)OC(C)=O.N
InChIInChI=1S/C14H26O3.H3N/c1-3-4-5-6-7-8-9-10-11-12-14(16)17-13(2)15;/h3-12H2,1-2H3;1H3
InChIKeyYZNQLTBLKXBKSL-UHFFFAOYSA-N
MW259.39 g/mol
LogP4.16
Rot. Bonds10

About acetyl dodecanoate;azane

acetyl dodecanoate;azane (PubChem CID 174531393) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is acetyl dodecanoate;azane.

Molecular Properties

Compound Nameacetyl dodecanoate;azane
PubChem CID174531393
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Nameacetyl dodecanoate;azane
SMILESCCCCCCCCCCCC(=O)OC(C)=O.N
InChIInChI=1S/C14H26O3.H3N/c1-3-4-5-6-7-8-9-10-11-12-14(16)17-13(2)15;/h3-12H2,1-2H3;1H3
InChIKeyYZNQLTBLKXBKSL-UHFFFAOYSA-N
XLogP4.16
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.16
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

dipotassium;acetyl octadecanoate;hydride
CID 174377662
sodium;acetyl octanoate;cobalt;hydride
CID 174292734
acetyl (Z)-octadec-9-enoate
CID 11174744
henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
acetic acid;octadecanoyl octadecanoate
CID 174501345
dodecanoyl dodecanoate;sulfane
CID 174888621
ethane;octadecanoyl octadecanoate
CID 174636018
acetic acid;acetyl (Z)-octadec-9-enoate
CID 175114309

Frequently Asked Questions

What is the IUPAC name of acetyl dodecanoate;azane?
The IUPAC name of acetyl dodecanoate;azane (CID 174531393) is acetyl dodecanoate;azane.
What is the SMILES notation for acetyl dodecanoate;azane?
The canonical SMILES for acetyl dodecanoate;azane is CCCCCCCCCCCC(=O)OC(C)=O.N.
What is the InChIKey of acetyl dodecanoate;azane?
The InChIKey is YZNQLTBLKXBKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3.H3N/c1-3-4-5-6-7-8-9-10-11-12-14(16)17-13(2)15;/h3-12H2,1-2H3;1H3.
What are the key properties of acetyl dodecanoate;azane?
acetyl dodecanoate;azane has a molecular weight of 259.39 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl dodecanoate;azane is sourced from PubChem (CID 174531393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).