2-propylundecyl acetate

C16H32O2 — CID 170849319

IUPAC2-propylundecyl acetate
SMILESCCCCCCCCCC(CCC)COC(C)=O
InChIInChI=1S/C16H32O2/c1-4-6-7-8-9-10-11-13-16(12-5-2)14-18-15(3)17/h16H,4-14H2,1-3H3
InChIKeyBCFSWPRXESPTMP-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.11
Rot. Bonds12

About 2-propylundecyl acetate

2-propylundecyl acetate (PubChem CID 170849319) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 2-propylundecyl acetate.

Molecular Properties

Compound Name2-propylundecyl acetate
PubChem CID170849319
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name2-propylundecyl acetate
SMILESCCCCCCCCCC(CCC)COC(C)=O
InChIInChI=1S/C16H32O2/c1-4-6-7-8-9-10-11-13-16(12-5-2)14-18-15(3)17/h16H,4-14H2,1-3H3
InChIKeyBCFSWPRXESPTMP-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.11
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-butyloctyl acetate
CID 87569476
amino methanesulfonate;2-octyldodecyl acetate
CID 175393788
bis(2-propylheptyl) (Z)-but-2-enedioate
CID 87108020
2-octyldodecyl hydrogen carbonate
CID 89413986
2-butyloctyl carbamate
CID 22099120
bis(2-hexyldecyl) (E)-but-2-enedioate
CID 6366024
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
2-hydroxytridecyl acetate
CID 170716401
2-decyltetradecyl propanoate
CID 160958817
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570
2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286

Frequently Asked Questions

What is the IUPAC name of 2-propylundecyl acetate?
The IUPAC name of 2-propylundecyl acetate (CID 170849319) is 2-propylundecyl acetate.
What is the SMILES notation for 2-propylundecyl acetate?
The canonical SMILES for 2-propylundecyl acetate is CCCCCCCCCC(CCC)COC(C)=O.
What is the InChIKey of 2-propylundecyl acetate?
The InChIKey is BCFSWPRXESPTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-4-6-7-8-9-10-11-13-16(12-5-2)14-18-15(3)17/h16H,4-14H2,1-3H3.
What are the key properties of 2-propylundecyl acetate?
2-propylundecyl acetate has a molecular weight of 256.43 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylundecyl acetate is sourced from PubChem (CID 170849319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).