oct-1-enyl 2-propan-2-yldodecanoate

C23H44O2 — CID 89405816

IUPACoct-1-enyl 2-propan-2-yldodecanoate
SMILESCCCCCCC=COC(=O)C(CCCCCCCCCC)C(C)C
InChIInChI=1S/C23H44O2/c1-5-7-9-11-13-14-15-17-19-22(21(3)4)23(24)25-20-18-16-12-10-8-6-2/h18,20-22H,5-17,19H2,1-4H3
InChIKeyAHHWHXAQMYCHAG-UHFFFAOYSA-N
MW352.60 g/mol
LogP7.82
Rot. Bonds17

About oct-1-enyl 2-propan-2-yldodecanoate

oct-1-enyl 2-propan-2-yldodecanoate (PubChem CID 89405816) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is oct-1-enyl 2-propan-2-yldodecanoate.

Molecular Properties

Compound Nameoct-1-enyl 2-propan-2-yldodecanoate
PubChem CID89405816
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Nameoct-1-enyl 2-propan-2-yldodecanoate
SMILESCCCCCCC=COC(=O)C(CCCCCCCCCC)C(C)C
InChIInChI=1S/C23H44O2/c1-5-7-9-11-13-14-15-17-19-22(21(3)4)23(24)25-20-18-16-12-10-8-6-2/h18,20-22H,5-17,19H2,1-4H3
InChIKeyAHHWHXAQMYCHAG-UHFFFAOYSA-N
XLogP7.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oct-1-enyl 2-propan-2-yldodecanoate?
The IUPAC name of oct-1-enyl 2-propan-2-yldodecanoate (CID 89405816) is oct-1-enyl 2-propan-2-yldodecanoate.
What is the SMILES notation for oct-1-enyl 2-propan-2-yldodecanoate?
The canonical SMILES for oct-1-enyl 2-propan-2-yldodecanoate is CCCCCCC=COC(=O)C(CCCCCCCCCC)C(C)C.
What is the InChIKey of oct-1-enyl 2-propan-2-yldodecanoate?
The InChIKey is AHHWHXAQMYCHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O2/c1-5-7-9-11-13-14-15-17-19-22(21(3)4)23(24)25-20-18-16-12-10-8-6-2/h18,20-22H,5-17,19H2,1-4H3.
What are the key properties of oct-1-enyl 2-propan-2-yldodecanoate?
oct-1-enyl 2-propan-2-yldodecanoate has a molecular weight of 352.60 g/mol, XLogP of 7.82, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-enyl 2-propan-2-yldodecanoate is sourced from PubChem (CID 89405816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).