acetic acid;ethyl octanoate

C48H96O40 — CID 173135916

IUPACacetic acid;ethyl octanoate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCCCCCCC(=O)OCC
InChIInChI=1S/C10H20O2.19C2H4O2/c1-3-5-6-7-8-9-10(11)12-4-2;19*1-2(3)4/h3-9H2,1-2H3;19*1H3,(H,3,4)
InChIKeyPBGQXEFNLPPWQI-UHFFFAOYSA-N
MW1313.26 g/mol
LogP4.64
Rot. Bonds7

About acetic acid;ethyl octanoate

acetic acid;ethyl octanoate (PubChem CID 173135916) has the molecular formula C48H96O40 and a molecular weight of 1313.26 g/mol. Its IUPAC name is acetic acid;ethyl octanoate.

Molecular Properties

Compound Nameacetic acid;ethyl octanoate
PubChem CID173135916
Molecular FormulaC48H96O40
Molecular Weight1313.26 g/mol
Exact Mass1312.55
IUPAC Nameacetic acid;ethyl octanoate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCCCCCCC(=O)OCC
InChIInChI=1S/C10H20O2.19C2H4O2/c1-3-5-6-7-8-9-10(11)12-4-2;19*1-2(3)4/h3-9H2,1-2H3;19*1H3,(H,3,4)
InChIKeyPBGQXEFNLPPWQI-UHFFFAOYSA-N
XLogP4.64
TPSA735.00 Ų
H-Bond Donors19
H-Bond Acceptors21
Rotatable Bonds7
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.26
LogP ≤ 54.64
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
ethyl decanoate;methanol
CID 161391102
ethyl octanoate;octanoic acid
CID 18625122
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl hexanoate;gadolinium
CID 174444534
ethyl hexanoate;gallane
CID 174708288
ethyl hexanoate;tungsten
CID 175314088
ethyl hexanoate;nickel(2+)
CID 162067155
ethyl hexanoate;mercury
CID 174624991

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl octanoate?
The IUPAC name of acetic acid;ethyl octanoate (CID 173135916) is acetic acid;ethyl octanoate.
What is the SMILES notation for acetic acid;ethyl octanoate?
The canonical SMILES for acetic acid;ethyl octanoate is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCCCCCCC(=O)OCC.
What is the InChIKey of acetic acid;ethyl octanoate?
The InChIKey is PBGQXEFNLPPWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.19C2H4O2/c1-3-5-6-7-8-9-10(11)12-4-2;19*1-2(3)4/h3-9H2,1-2H3;19*1H3,(H,3,4).
What are the key properties of acetic acid;ethyl octanoate?
acetic acid;ethyl octanoate has a molecular weight of 1313.26 g/mol, XLogP of 4.64, 7 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl octanoate is sourced from PubChem (CID 173135916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).