pentan-2-yl 2-butyloctanoate

C17H34O2 — CID 126658986

IUPACpentan-2-yl 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OC(C)CCC
InChIInChI=1S/C17H34O2/c1-5-8-10-11-14-16(13-9-6-2)17(18)19-15(4)12-7-3/h15-16H,5-14H2,1-4H3
InChIKeyKOTAXPHOPXMNEM-UHFFFAOYSA-N
MW270.46 g/mol
LogP5.49
Rot. Bonds12

About pentan-2-yl 2-butyloctanoate

pentan-2-yl 2-butyloctanoate (PubChem CID 126658986) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is pentan-2-yl 2-butyloctanoate.

Molecular Properties

Compound Namepentan-2-yl 2-butyloctanoate
PubChem CID126658986
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Namepentan-2-yl 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OC(C)CCC
InChIInChI=1S/C17H34O2/c1-5-8-10-11-14-16(13-9-6-2)17(18)19-15(4)12-7-3/h15-16H,5-14H2,1-4H3
InChIKeyKOTAXPHOPXMNEM-UHFFFAOYSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.49
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

propan-2-yl 2-pentyloctanoate
CID 130235852
1-iodoethyl 2-octyldecanoate
CID 130341553
decan-2-yl 2-hydroxypropanoate
CID 118918104
octadecan-2-yl 2-methylnonadecanoate
CID 58960721
2-propylnonanoyl 2-propylnonanoate
CID 54359138
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-dodecyltetradecanoate
CID 125289764
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
octan-2-yl 2-amino-3,3-dimethylbutanoate
CID 61302112
dodecan-2-yl carbamate
CID 87166225
butyl 2-butyldocosanoate
CID 175080024
nonan-2-yl carbamate
CID 19093303

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 2-butyloctanoate?
The IUPAC name of pentan-2-yl 2-butyloctanoate (CID 126658986) is pentan-2-yl 2-butyloctanoate.
What is the SMILES notation for pentan-2-yl 2-butyloctanoate?
The canonical SMILES for pentan-2-yl 2-butyloctanoate is CCCCCCC(CCCC)C(=O)OC(C)CCC.
What is the InChIKey of pentan-2-yl 2-butyloctanoate?
The InChIKey is KOTAXPHOPXMNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2/c1-5-8-10-11-14-16(13-9-6-2)17(18)19-15(4)12-7-3/h15-16H,5-14H2,1-4H3.
What are the key properties of pentan-2-yl 2-butyloctanoate?
pentan-2-yl 2-butyloctanoate has a molecular weight of 270.46 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 2-butyloctanoate is sourced from PubChem (CID 126658986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).