butyl 2-butyl-2-prop-2-enylhexanoate

C17H32O2 — CID 175251767

IUPACbutyl 2-butyl-2-prop-2-enylhexanoate
SMILESC=CCC(CCCC)(CCCC)C(=O)OCCCC
InChIInChI=1S/C17H32O2/c1-5-9-13-17(12-8-4,14-10-6-2)16(18)19-15-11-7-3/h8H,4-7,9-15H2,1-3H3
InChIKeyFMQXMKCMPSXWCW-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.27
Rot. Bonds12

About butyl 2-butyl-2-prop-2-enylhexanoate

butyl 2-butyl-2-prop-2-enylhexanoate (PubChem CID 175251767) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is butyl 2-butyl-2-prop-2-enylhexanoate.

Molecular Properties

Compound Namebutyl 2-butyl-2-prop-2-enylhexanoate
PubChem CID175251767
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Namebutyl 2-butyl-2-prop-2-enylhexanoate
SMILESC=CCC(CCCC)(CCCC)C(=O)OCCCC
InChIInChI=1S/C17H32O2/c1-5-9-13-17(12-8-4,14-10-6-2)16(18)19-15-11-7-3/h8H,4-7,9-15H2,1-3H3
InChIKeyFMQXMKCMPSXWCW-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-butyl-2-prop-2-enylhexanoate?
The IUPAC name of butyl 2-butyl-2-prop-2-enylhexanoate (CID 175251767) is butyl 2-butyl-2-prop-2-enylhexanoate.
What is the SMILES notation for butyl 2-butyl-2-prop-2-enylhexanoate?
The canonical SMILES for butyl 2-butyl-2-prop-2-enylhexanoate is C=CCC(CCCC)(CCCC)C(=O)OCCCC.
What is the InChIKey of butyl 2-butyl-2-prop-2-enylhexanoate?
The InChIKey is FMQXMKCMPSXWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-5-9-13-17(12-8-4,14-10-6-2)16(18)19-15-11-7-3/h8H,4-7,9-15H2,1-3H3.
What are the key properties of butyl 2-butyl-2-prop-2-enylhexanoate?
butyl 2-butyl-2-prop-2-enylhexanoate has a molecular weight of 268.44 g/mol, XLogP of 5.27, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-butyl-2-prop-2-enylhexanoate is sourced from PubChem (CID 175251767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).