propan-2-yl 7-methyloctanoate;tetradecanoic acid

C26H52O4 — CID 174998882

IUPACpropan-2-yl 7-methyloctanoate;tetradecanoic acid
SMILESCC(C)CCCCCC(=O)OC(C)C.CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C14H28O2.C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-10(2)8-6-5-7-9-12(13)14-11(3)4/h2-13H2,1H3,(H,15,16);10-11H,5-9H2,1-4H3
InChIKeyGMKSQSQAPXQLKU-UHFFFAOYSA-N
MW428.70 g/mol
LogP8.32
Rot. Bonds19

About propan-2-yl 7-methyloctanoate;tetradecanoic acid

propan-2-yl 7-methyloctanoate;tetradecanoic acid (PubChem CID 174998882) has the molecular formula C26H52O4 and a molecular weight of 428.70 g/mol. Its IUPAC name is propan-2-yl 7-methyloctanoate;tetradecanoic acid.

Molecular Properties

Compound Namepropan-2-yl 7-methyloctanoate;tetradecanoic acid
PubChem CID174998882
Molecular FormulaC26H52O4
Molecular Weight428.70 g/mol
Exact Mass428.39
IUPAC Namepropan-2-yl 7-methyloctanoate;tetradecanoic acid
SMILESCC(C)CCCCCC(=O)OC(C)C.CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C14H28O2.C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-10(2)8-6-5-7-9-12(13)14-11(3)4/h2-13H2,1H3,(H,15,16);10-11H,5-9H2,1-4H3
InChIKeyGMKSQSQAPXQLKU-UHFFFAOYSA-N
XLogP8.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexadecanoic acid;propan-2-yl octadecanoate
CID 88712147
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
7-methyloctanoic acid;nonanoic acid
CID 159973040
16-methylheptadecanoic acid;bis(octadecanoic acid)
CID 160563934
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
propan-2-yl undecanoate
CID 3016538
propan-2-yl 6-methylheptanoate
CID 23338189
23-docosanoyloxytetracosanoic acid
CID 133050807
29-tetradecanoyloxytriacontanoic acid
CID 175500043
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-methyloctanoate;tetradecanoic acid?
The IUPAC name of propan-2-yl 7-methyloctanoate;tetradecanoic acid (CID 174998882) is propan-2-yl 7-methyloctanoate;tetradecanoic acid.
What is the SMILES notation for propan-2-yl 7-methyloctanoate;tetradecanoic acid?
The canonical SMILES for propan-2-yl 7-methyloctanoate;tetradecanoic acid is CC(C)CCCCCC(=O)OC(C)C.CCCCCCCCCCCCCC(=O)O.
What is the InChIKey of propan-2-yl 7-methyloctanoate;tetradecanoic acid?
The InChIKey is GMKSQSQAPXQLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2.C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-10(2)8-6-5-7-9-12(13)14-11(3)4/h2-13H2,1H3,(H,15,16);10-11H,5-9H2,1-4H3.
What are the key properties of propan-2-yl 7-methyloctanoate;tetradecanoic acid?
propan-2-yl 7-methyloctanoate;tetradecanoic acid has a molecular weight of 428.70 g/mol, XLogP of 8.32, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-methyloctanoate;tetradecanoic acid is sourced from PubChem (CID 174998882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).