2-butyloctyl acetate

C14H28O2 — CID 87569476

IUPAC2-butyloctyl acetate
SMILESCCCCCCC(CCCC)COC(C)=O
InChIInChI=1S/C14H28O2/c1-4-6-8-9-11-14(10-7-5-2)12-16-13(3)15/h14H,4-12H2,1-3H3
InChIKeyUBFGBVUKMXIMNK-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.33
Rot. Bonds10

About 2-butyloctyl acetate

2-butyloctyl acetate (PubChem CID 87569476) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-butyloctyl acetate.

Molecular Properties

Compound Name2-butyloctyl acetate
PubChem CID87569476
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name2-butyloctyl acetate
SMILESCCCCCCC(CCCC)COC(C)=O
InChIInChI=1S/C14H28O2/c1-4-6-8-9-11-14(10-7-5-2)12-16-13(3)15/h14H,4-12H2,1-3H3
InChIKeyUBFGBVUKMXIMNK-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butyltridecyl acetate
CID 163783668
2-propylundecyl acetate
CID 170849319
amino methanesulfonate;2-octyldodecyl acetate
CID 175393788
2-butyloctyl carbamate
CID 22099120
acetic acid;2-ethylhexyl acetate
CID 159619780
2-octyldodecyl hydrogen carbonate
CID 89413986
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
2-hydroxytridecyl acetate
CID 170716401
bis(2-hexyldecyl) (E)-but-2-enedioate
CID 6366024
2-decyltetradecyl propanoate
CID 160958817
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570
2-heptylundecyl 2-ethylhexanoate
CID 88536856

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl acetate?
The IUPAC name of 2-butyloctyl acetate (CID 87569476) is 2-butyloctyl acetate.
What is the SMILES notation for 2-butyloctyl acetate?
The canonical SMILES for 2-butyloctyl acetate is CCCCCCC(CCCC)COC(C)=O.
What is the InChIKey of 2-butyloctyl acetate?
The InChIKey is UBFGBVUKMXIMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-4-6-8-9-11-14(10-7-5-2)12-16-13(3)15/h14H,4-12H2,1-3H3.
What are the key properties of 2-butyloctyl acetate?
2-butyloctyl acetate has a molecular weight of 228.38 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl acetate is sourced from PubChem (CID 87569476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).