2-butyltridecyl acetate

C19H38O2 — CID 163783668

IUPAC2-butyltridecyl acetate
SMILESCCCCCCCCCCCC(CCCC)COC(C)=O
InChIInChI=1S/C19H38O2/c1-4-6-8-9-10-11-12-13-14-16-19(15-7-5-2)17-21-18(3)20/h19H,4-17H2,1-3H3
InChIKeyMQSZGLUEOPCROS-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.28
Rot. Bonds15

About 2-butyltridecyl acetate

2-butyltridecyl acetate (PubChem CID 163783668) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is 2-butyltridecyl acetate.

Molecular Properties

Compound Name2-butyltridecyl acetate
PubChem CID163783668
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Name2-butyltridecyl acetate
SMILESCCCCCCCCCCCC(CCCC)COC(C)=O
InChIInChI=1S/C19H38O2/c1-4-6-8-9-10-11-12-13-14-16-19(15-7-5-2)17-21-18(3)20/h19H,4-17H2,1-3H3
InChIKeyMQSZGLUEOPCROS-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.28
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-butyloctyl acetate
CID 87569476
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-pentylundecyl 2-ethylhexanoate
CID 11462797

Frequently Asked Questions

What is the IUPAC name of 2-butyltridecyl acetate?
The IUPAC name of 2-butyltridecyl acetate (CID 163783668) is 2-butyltridecyl acetate.
What is the SMILES notation for 2-butyltridecyl acetate?
The canonical SMILES for 2-butyltridecyl acetate is CCCCCCCCCCCC(CCCC)COC(C)=O.
What is the InChIKey of 2-butyltridecyl acetate?
The InChIKey is MQSZGLUEOPCROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-4-6-8-9-10-11-12-13-14-16-19(15-7-5-2)17-21-18(3)20/h19H,4-17H2,1-3H3.
What are the key properties of 2-butyltridecyl acetate?
2-butyltridecyl acetate has a molecular weight of 298.51 g/mol, XLogP of 6.28, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyltridecyl acetate is sourced from PubChem (CID 163783668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).