[(2S,3R)-2-prop-2-enoxyoxan-3-yl] octanoate

C16H28O4 — CID 10869836

IUPAC[(2S,3R)-2-prop-2-enoxyoxan-3-yl] octanoate
SMILESC=CCO[C@@H]1OCCC[C@H]1OC(=O)CCCCCCC
InChIInChI=1S/C16H28O4/c1-3-5-6-7-8-11-15(17)20-14-10-9-13-19-16(14)18-12-4-2/h4,14,16H,2-3,5-13H2,1H3/t14-,16-/m1/s1
InChIKeyLXLGLJNGKPKBAY-GDBMZVCRSA-N
MW284.40 g/mol
LogP3.60
Rot. Bonds10

About [(2S,3R)-2-prop-2-enoxyoxan-3-yl] octanoate

[(2S,3R)-2-prop-2-enoxyoxan-3-yl] octanoate (PubChem CID 10869836) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is [(2S,3R)-2-prop-2-enoxyoxan-3-yl] octanoate.

Molecular Properties

Compound Name[(2S,3R)-2-prop-2-enoxyoxan-3-yl] octanoate
PubChem CID10869836
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name[(2S,3R)-2-prop-2-enoxyoxan-3-yl] octanoate
SMILESC=CCO[C@@H]1OCCC[C@H]1OC(=O)CCCCCCC
InChIInChI=1S/C16H28O4/c1-3-5-6-7-8-11-15(17)20-14-10-9-13-19-16(14)18-12-4-2/h4,14,16H,2-3,5-13H2,1H3/t14-,16-/m1/s1
InChIKeyLXLGLJNGKPKBAY-GDBMZVCRSA-N
XLogP3.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-prop-2-enyloxan-3-yl) butanoate
CID 15372487
oxan-2-yl octanoate
CID 23405562
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
[2-(2-methylprop-2-enoyloxy)cyclohexyl] decanoate
CID 71388892
(2-methoxycyclohexyl) hexanoate
CID 78887524
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
cyclobutyl pentadecanoate
CID 46229794
cyclopropyl decanoate
CID 154321154
2-bicyclo[4.3.2]undecanyl hexadecanoate
CID 90762696
prop-2-enyl tridecanoate
CID 91752122
prop-2-enyl pentadecanoate
CID 87531612

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-prop-2-enoxyoxan-3-yl] octanoate?
The IUPAC name of [(2S,3R)-2-prop-2-enoxyoxan-3-yl] octanoate (CID 10869836) is [(2S,3R)-2-prop-2-enoxyoxan-3-yl] octanoate.
What is the SMILES notation for [(2S,3R)-2-prop-2-enoxyoxan-3-yl] octanoate?
The canonical SMILES for [(2S,3R)-2-prop-2-enoxyoxan-3-yl] octanoate is C=CCO[C@@H]1OCCC[C@H]1OC(=O)CCCCCCC.
What is the InChIKey of [(2S,3R)-2-prop-2-enoxyoxan-3-yl] octanoate?
The InChIKey is LXLGLJNGKPKBAY-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H28O4/c1-3-5-6-7-8-11-15(17)20-14-10-9-13-19-16(14)18-12-4-2/h4,14,16H,2-3,5-13H2,1H3/t14-,16-/m1/s1.
What are the key properties of [(2S,3R)-2-prop-2-enoxyoxan-3-yl] octanoate?
[(2S,3R)-2-prop-2-enoxyoxan-3-yl] octanoate has a molecular weight of 284.40 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-prop-2-enoxyoxan-3-yl] octanoate is sourced from PubChem (CID 10869836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).