butyl hexanoate;ethyl acetate

C14H28O4 — CID 160874959

IUPACbutyl hexanoate;ethyl acetate
SMILESCCCCCC(=O)OCCCC.CCOC(C)=O
InChIInChI=1S/C10H20O2.C4H8O2/c1-3-5-7-8-10(11)12-9-6-4-2;1-3-6-4(2)5/h3-9H2,1-2H3;3H2,1-2H3
InChIKeySMGQOBBRZOIQOW-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.48
Rot. Bonds8

About butyl hexanoate;ethyl acetate

butyl hexanoate;ethyl acetate (PubChem CID 160874959) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is butyl hexanoate;ethyl acetate.

Molecular Properties

Compound Namebutyl hexanoate;ethyl acetate
PubChem CID160874959
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Namebutyl hexanoate;ethyl acetate
SMILESCCCCCC(=O)OCCCC.CCOC(C)=O
InChIInChI=1S/C10H20O2.C4H8O2/c1-3-5-7-8-10(11)12-9-6-4-2;1-3-6-4(2)5/h3-9H2,1-2H3;3H2,1-2H3
InChIKeySMGQOBBRZOIQOW-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-O-butyl 1-O-ethyl hexanedioate
CID 22057026
2-acetyloxyethyl hexanoate
CID 21336001
butyl dodecanoate;stannane
CID 173127459
butyl hexanoate;λ2-stannane
CID 174326470
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
pentyl hexanoate
CID 10886

Frequently Asked Questions

What is the IUPAC name of butyl hexanoate;ethyl acetate?
The IUPAC name of butyl hexanoate;ethyl acetate (CID 160874959) is butyl hexanoate;ethyl acetate.
What is the SMILES notation for butyl hexanoate;ethyl acetate?
The canonical SMILES for butyl hexanoate;ethyl acetate is CCCCCC(=O)OCCCC.CCOC(C)=O.
What is the InChIKey of butyl hexanoate;ethyl acetate?
The InChIKey is SMGQOBBRZOIQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C4H8O2/c1-3-5-7-8-10(11)12-9-6-4-2;1-3-6-4(2)5/h3-9H2,1-2H3;3H2,1-2H3.
What are the key properties of butyl hexanoate;ethyl acetate?
butyl hexanoate;ethyl acetate has a molecular weight of 260.37 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl hexanoate;ethyl acetate is sourced from PubChem (CID 160874959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).