2-(2-ethylhexyl)nonanoic acid;octyl nonanoate

C34H68O4 — CID 159758073

IUPAC2-(2-ethylhexyl)nonanoic acid;octyl nonanoate
SMILESCCCCCCCC(CC(CC)CCCC)C(=O)O.CCCCCCCCOC(=O)CCCCCCCC
InChIInChI=1S/2C17H34O2/c1-4-7-9-10-11-13-16(17(18)19)14-15(6-3)12-8-5-2;1-3-5-7-9-11-13-15-17(18)19-16-14-12-10-8-6-4-2/h15-16H,4-14H2,1-3H3,(H,18,19);3-16H2,1-2H3
InChIKeyNENGGGJXMYGNRY-UHFFFAOYSA-N
MW540.91 g/mol
LogP11.29
Rot. Bonds27

About 2-(2-ethylhexyl)nonanoic acid;octyl nonanoate

2-(2-ethylhexyl)nonanoic acid;octyl nonanoate (PubChem CID 159758073) has the molecular formula C34H68O4 and a molecular weight of 540.91 g/mol. Its IUPAC name is 2-(2-ethylhexyl)nonanoic acid;octyl nonanoate.

Molecular Properties

Compound Name2-(2-ethylhexyl)nonanoic acid;octyl nonanoate
PubChem CID159758073
Molecular FormulaC34H68O4
Molecular Weight540.91 g/mol
Exact Mass540.51
IUPAC Name2-(2-ethylhexyl)nonanoic acid;octyl nonanoate
SMILESCCCCCCCC(CC(CC)CCCC)C(=O)O.CCCCCCCCOC(=O)CCCCCCCC
InChIInChI=1S/2C17H34O2/c1-4-7-9-10-11-13-16(17(18)19)14-15(6-3)12-8-5-2;1-3-5-7-9-11-13-15-17(18)19-16-14-12-10-8-6-4-2/h15-16H,4-14H2,1-3H3,(H,18,19);3-16H2,1-2H3
InChIKeyNENGGGJXMYGNRY-UHFFFAOYSA-N
XLogP11.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.91
LogP ≤ 511.29
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

butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid
CID 90370828
7-ethylhexadecyl hexanoate
CID 141147025
4-ethyl-2-hexyloctanoic acid
CID 23205425
2-ethylhexyl hexadecanoate;2-octylhexadecanoic acid
CID 87380356
6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(8-ethyldodecanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88882594
dioctyl 3-ethyltridecanedioate
CID 87117223
dioctyl 4-ethyloctadecanedioate
CID 87117289
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
2-(2-decoxy-2-oxoethyl)octanoic acid
CID 174388453
dioctyl 2-ethylpentadecanedioate
CID 87116486

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexyl)nonanoic acid;octyl nonanoate?
The IUPAC name of 2-(2-ethylhexyl)nonanoic acid;octyl nonanoate (CID 159758073) is 2-(2-ethylhexyl)nonanoic acid;octyl nonanoate.
What is the SMILES notation for 2-(2-ethylhexyl)nonanoic acid;octyl nonanoate?
The canonical SMILES for 2-(2-ethylhexyl)nonanoic acid;octyl nonanoate is CCCCCCCC(CC(CC)CCCC)C(=O)O.CCCCCCCCOC(=O)CCCCCCCC.
What is the InChIKey of 2-(2-ethylhexyl)nonanoic acid;octyl nonanoate?
The InChIKey is NENGGGJXMYGNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H34O2/c1-4-7-9-10-11-13-16(17(18)19)14-15(6-3)12-8-5-2;1-3-5-7-9-11-13-15-17(18)19-16-14-12-10-8-6-4-2/h15-16H,4-14H2,1-3H3,(H,18,19);3-16H2,1-2H3.
What are the key properties of 2-(2-ethylhexyl)nonanoic acid;octyl nonanoate?
2-(2-ethylhexyl)nonanoic acid;octyl nonanoate has a molecular weight of 540.91 g/mol, XLogP of 11.29, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexyl)nonanoic acid;octyl nonanoate is sourced from PubChem (CID 159758073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).