(2-decyl-7-oxooxepan-2-yl) acetate

C18H32O4 — CID 70471794

IUPAC(2-decyl-7-oxooxepan-2-yl) acetate
SMILESCCCCCCCCCCC1(OC(C)=O)CCCCC(=O)O1
InChIInChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-11-14-18(21-16(2)19)15-12-10-13-17(20)22-18/h3-15H2,1-2H3
InChIKeyGLWRDHQWELDMDI-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.89
Rot. Bonds10

About (2-decyl-7-oxooxepan-2-yl) acetate

(2-decyl-7-oxooxepan-2-yl) acetate (PubChem CID 70471794) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (2-decyl-7-oxooxepan-2-yl) acetate.

Molecular Properties

Compound Name(2-decyl-7-oxooxepan-2-yl) acetate
PubChem CID70471794
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(2-decyl-7-oxooxepan-2-yl) acetate
SMILESCCCCCCCCCCC1(OC(C)=O)CCCCC(=O)O1
InChIInChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-11-14-18(21-16(2)19)15-12-10-13-17(20)22-18/h3-15H2,1-2H3
InChIKeyGLWRDHQWELDMDI-UHFFFAOYSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-oxo-2-undecyloxane-2-carboxylate
CID 11484210
[(1S,6S)-6-hexyl-1-bicyclo[4.1.0]heptanyl] acetate
CID 10444235
2-heptyl-2-(2-heptyloxan-2-yl)oxyoxane
CID 141006538
6,6-dibutyloxan-2-one
CID 10822452
2-hydroxy-2-propyl-1,3-dioxonane-4,9-dione
CID 139642366
(2S)-2-decyl-2-methylcyclohexan-1-one
CID 102124069
(2-heptadecylimidazolidin-2-yl) acetate
CID 158895933
2-hydroxy-2-pentylcycloheptan-1-one
CID 12920406
ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673
(2-butyl-3,4-diethoxy-5-oxofuran-2-yl) acetate
CID 10062525
azane;sulfuric acid;2-undecyl-2-(2-undecyloxetan-2-yl)oxyoxetane
CID 173007559
(2S)-2-[(1S)-1-carboxydecyl]-5-oxooxolane-2-carboxylic acid
CID 156581157

Frequently Asked Questions

What is the IUPAC name of (2-decyl-7-oxooxepan-2-yl) acetate?
The IUPAC name of (2-decyl-7-oxooxepan-2-yl) acetate (CID 70471794) is (2-decyl-7-oxooxepan-2-yl) acetate.
What is the SMILES notation for (2-decyl-7-oxooxepan-2-yl) acetate?
The canonical SMILES for (2-decyl-7-oxooxepan-2-yl) acetate is CCCCCCCCCCC1(OC(C)=O)CCCCC(=O)O1.
What is the InChIKey of (2-decyl-7-oxooxepan-2-yl) acetate?
The InChIKey is GLWRDHQWELDMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-11-14-18(21-16(2)19)15-12-10-13-17(20)22-18/h3-15H2,1-2H3.
What are the key properties of (2-decyl-7-oxooxepan-2-yl) acetate?
(2-decyl-7-oxooxepan-2-yl) acetate has a molecular weight of 312.45 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-decyl-7-oxooxepan-2-yl) acetate is sourced from PubChem (CID 70471794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).