2-ethylbutyl hexanoate;formaldehyde

C13H26O3 — CID 156639908

IUPAC2-ethylbutyl hexanoate;formaldehyde
SMILESC=O.CCCCCC(=O)OCC(CC)CC
InChIInChI=1S/C12H24O2.CH2O/c1-4-7-8-9-12(13)14-10-11(5-2)6-3;1-2/h11H,4-10H2,1-3H3;1H2
InChIKeyVJSYSMCOYZBVDQ-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.36
Rot. Bonds8

About 2-ethylbutyl hexanoate;formaldehyde

2-ethylbutyl hexanoate;formaldehyde (PubChem CID 156639908) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-ethylbutyl hexanoate;formaldehyde.

Molecular Properties

Compound Name2-ethylbutyl hexanoate;formaldehyde
PubChem CID156639908
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name2-ethylbutyl hexanoate;formaldehyde
SMILESC=O.CCCCCC(=O)OCC(CC)CC
InChIInChI=1S/C12H24O2.CH2O/c1-4-7-8-9-12(13)14-10-11(5-2)6-3;1-2/h11H,4-10H2,1-3H3;1H2
InChIKeyVJSYSMCOYZBVDQ-UHFFFAOYSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
CID 91717890
10-O-(2-ethylbutyl) 1-O-undecyl decanedioate
CID 91728839
[2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate
CID 141314514
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
2-ethylundecyl nonanoate
CID 176969573
2-ethylhexadecyl octadecanoate
CID 23363420
10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate
CID 122647751
5-O-(2-ethylbutyl) 1-O-tridecyl pentanedioate
CID 91707824
bis(2-ethylhexyl) nonanedioate
CID 7642
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl hexanoate;formaldehyde?
The IUPAC name of 2-ethylbutyl hexanoate;formaldehyde (CID 156639908) is 2-ethylbutyl hexanoate;formaldehyde.
What is the SMILES notation for 2-ethylbutyl hexanoate;formaldehyde?
The canonical SMILES for 2-ethylbutyl hexanoate;formaldehyde is C=O.CCCCCC(=O)OCC(CC)CC.
What is the InChIKey of 2-ethylbutyl hexanoate;formaldehyde?
The InChIKey is VJSYSMCOYZBVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.CH2O/c1-4-7-8-9-12(13)14-10-11(5-2)6-3;1-2/h11H,4-10H2,1-3H3;1H2.
What are the key properties of 2-ethylbutyl hexanoate;formaldehyde?
2-ethylbutyl hexanoate;formaldehyde has a molecular weight of 230.35 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl hexanoate;formaldehyde is sourced from PubChem (CID 156639908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).