decanoic acid;methyl hexanoate

C17H34O4 — CID 160741081

IUPACdecanoic acid;methyl hexanoate
SMILESCCCCCC(=O)OC.CCCCCCCCCC(=O)O
InChIInChI=1S/C10H20O2.C7H14O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-3-4-5-6-7(8)9-2/h2-9H2,1H3,(H,11,12);3-6H2,1-2H3
InChIKeyRVOZVKRJZGKLMU-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.95
Rot. Bonds12

About decanoic acid;methyl hexanoate

decanoic acid;methyl hexanoate (PubChem CID 160741081) has the molecular formula C17H34O4 and a molecular weight of 302.46 g/mol. Its IUPAC name is decanoic acid;methyl hexanoate.

Molecular Properties

Compound Namedecanoic acid;methyl hexanoate
PubChem CID160741081
Molecular FormulaC17H34O4
Molecular Weight302.46 g/mol
Exact Mass302.25
IUPAC Namedecanoic acid;methyl hexanoate
SMILESCCCCCC(=O)OC.CCCCCCCCCC(=O)O
InChIInChI=1S/C10H20O2.C7H14O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-3-4-5-6-7(8)9-2/h2-9H2,1H3,(H,11,12);3-6H2,1-2H3
InChIKeyRVOZVKRJZGKLMU-UHFFFAOYSA-N
XLogP4.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.95
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

dodecanoic acid;methyl hexadecanoate
CID 172688235
dimethyl butanedioate;hexanoic acid
CID 174884800
methyl heptanoate
CID 7826
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl octadecanoate;methyl octanoate
CID 157178883
methanol;methyl decanoate
CID 174459243
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methyl heptanoate;dihydrochloride
CID 140971064
8-methoxy-8-oxooctanoic acid;hydrochloride
CID 87214836

Frequently Asked Questions

What is the IUPAC name of decanoic acid;methyl hexanoate?
The IUPAC name of decanoic acid;methyl hexanoate (CID 160741081) is decanoic acid;methyl hexanoate.
What is the SMILES notation for decanoic acid;methyl hexanoate?
The canonical SMILES for decanoic acid;methyl hexanoate is CCCCCC(=O)OC.CCCCCCCCCC(=O)O.
What is the InChIKey of decanoic acid;methyl hexanoate?
The InChIKey is RVOZVKRJZGKLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C7H14O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-3-4-5-6-7(8)9-2/h2-9H2,1H3,(H,11,12);3-6H2,1-2H3.
What are the key properties of decanoic acid;methyl hexanoate?
decanoic acid;methyl hexanoate has a molecular weight of 302.46 g/mol, XLogP of 4.95, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decanoic acid;methyl hexanoate is sourced from PubChem (CID 160741081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).