2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate

C16H28O4 — CID 152765326

IUPAC2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate
SMILESCCCCCC1C(CCOC(C)=O)CCC12OCCO2
InChIInChI=1S/C16H28O4/c1-3-4-5-6-15-14(8-10-18-13(2)17)7-9-16(15)19-11-12-20-16/h14-15H,3-12H2,1-2H3
InChIKeyZFOXBXFWKNAWHO-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.29
Rot. Bonds7

About 2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate

2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate (PubChem CID 152765326) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate.

Molecular Properties

Compound Name2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate
PubChem CID152765326
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate
SMILESCCCCCC1C(CCOC(C)=O)CCC12OCCO2
InChIInChI=1S/C16H28O4/c1-3-4-5-6-15-14(8-10-18-13(2)17)7-9-16(15)19-11-12-20-16/h14-15H,3-12H2,1-2H3
InChIKeyZFOXBXFWKNAWHO-UHFFFAOYSA-N
XLogP3.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.29
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 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
CID 139765484
(8S,9R)-8-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonane
CID 154944031
ethyl 7-[(8S,9R)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
CID 163694737
2-acetyloxyethyl acetate;hexane
CID 137406148
decane;1,4-dioxaspiro[4.5]decan-8-ylmethanol
CID 162007927
alumane;hexyl acetate
CID 174832794
octyl 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
CID 163802780
ethanol;hexadecyl acetate
CID 87919670
acetic acid;2-[(8S,9S)-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol
CID 71384523
octane;propyl acetate
CID 174786724
ethyl 2-(3,3-diethoxy-2-pentylcyclopentyl)acetate
CID 139765521
2-[(8R,9R)-9-pent-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol
CID 90741490

Frequently Asked Questions

What is the IUPAC name of 2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate?
The IUPAC name of 2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate (CID 152765326) is 2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate.
What is the SMILES notation for 2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate?
The canonical SMILES for 2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate is CCCCCC1C(CCOC(C)=O)CCC12OCCO2.
What is the InChIKey of 2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate?
The InChIKey is ZFOXBXFWKNAWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-3-4-5-6-15-14(8-10-18-13(2)17)7-9-16(15)19-11-12-20-16/h14-15H,3-12H2,1-2H3.
What are the key properties of 2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate?
2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate has a molecular weight of 284.40 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate is sourced from PubChem (CID 152765326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).