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

C17H30O4 — CID 139765484

IUPACethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
SMILESCCCCCCC1C(CC(=O)OCC)CCC12OCCO2
InChIInChI=1S/C17H30O4/c1-3-5-6-7-8-15-14(13-16(18)19-4-2)9-10-17(15)20-11-12-21-17/h14-15H,3-13H2,1-2H3
InChIKeyKAMGNEUJQXVVQZ-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.68
Rot. Bonds8

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

ethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate (PubChem CID 139765484) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is ethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
PubChem CID139765484
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Nameethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
SMILESCCCCCCC1C(CC(=O)OCC)CCC12OCCO2
InChIInChI=1S/C17H30O4/c1-3-5-6-7-8-15-14(13-16(18)19-4-2)9-10-17(15)20-11-12-21-17/h14-15H,3-13H2,1-2H3
InChIKeyKAMGNEUJQXVVQZ-UHFFFAOYSA-N
XLogP3.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.68
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

2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate
CID 152765326
ethyl 2-(3,3-diethoxy-2-pentylcyclopentyl)acetate
CID 139765521
ethyl 7-[(8S,9R)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
CID 163694737
2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanol;ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate
CID 165027481
ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634
methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 11120530
ethyl 2-(3,3-diethoxy-2-octylcyclopentyl)-3-oxobutanoate
CID 139765514
decane;1,4-dioxaspiro[4.5]decan-8-ylmethanol
CID 162007927
ethyl acetate;hexylcyclohexane
CID 23285784
octyl 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
CID 163802780
ethyl acetate;pentakis(heptane)
CID 173012961
ethyl acetate;decakis(heptane)
CID 173339657

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate?
The IUPAC name of ethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate (CID 139765484) is ethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate.
What is the SMILES notation for ethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate?
The canonical SMILES for ethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate is CCCCCCC1C(CC(=O)OCC)CCC12OCCO2.
What is the InChIKey of ethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate?
The InChIKey is KAMGNEUJQXVVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-3-5-6-7-8-15-14(13-16(18)19-4-2)9-10-17(15)20-11-12-21-17/h14-15H,3-13H2,1-2H3.
What are the key properties of ethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate?
ethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate has a molecular weight of 298.42 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate is sourced from PubChem (CID 139765484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).