methyl 2-(7-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate

C15H26O4 — CID 172697432

IUPACmethyl 2-(7-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
SMILESCCCCCC1CC2(CC1CC(=O)OC)OCCO2
InChIInChI=1S/C15H26O4/c1-3-4-5-6-12-10-15(18-7-8-19-15)11-13(12)9-14(16)17-2/h12-13H,3-11H2,1-2H3
InChIKeyCMTUFCNSMXMMII-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.90
Rot. Bonds6

About methyl 2-(7-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate

methyl 2-(7-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate (PubChem CID 172697432) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is methyl 2-(7-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(7-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
PubChem CID172697432
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namemethyl 2-(7-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
SMILESCCCCCC1CC2(CC1CC(=O)OC)OCCO2
InChIInChI=1S/C15H26O4/c1-3-4-5-6-12-10-15(18-7-8-19-15)11-13(12)9-14(16)17-2/h12-13H,3-11H2,1-2H3
InChIKeyCMTUFCNSMXMMII-UHFFFAOYSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.90
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

Methyl 3-(1,4-dioxaspiro[4.5]dec-6-yl)propanoate
CID 3791580
3-(1,4-Dioxaspiro[4.4]non-6-yl)propionic acid methyl ester
CID 10798675
methyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 6711337
Propanoic acid, 3-(2,3,6-trimethyl-1,4-dioxaspiro[4.4]non-7-yl)-, methyl ester
CID 581270
Ethyl 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoate
CID 10562135
1,4-Dioxaspiro[4.4]nonane-6-propanoicacid
CID 10799962
(1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one
CID 14467427
Tert-butyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanoate
CID 85424235
ethyl 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate
CID 101453915
Ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate
CID 135011047
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate
CID 135011234
Ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methoxypropanoate
CID 135038660

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate?
The IUPAC name of methyl 2-(7-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate (CID 172697432) is methyl 2-(7-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate.
What is the SMILES notation for methyl 2-(7-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate?
The canonical SMILES for methyl 2-(7-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate is CCCCCC1CC2(CC1CC(=O)OC)OCCO2.
What is the InChIKey of methyl 2-(7-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate?
The InChIKey is CMTUFCNSMXMMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-3-4-5-6-12-10-15(18-7-8-19-15)11-13(12)9-14(16)17-2/h12-13H,3-11H2,1-2H3.
What are the key properties of methyl 2-(7-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate?
methyl 2-(7-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate has a molecular weight of 270.37 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate is sourced from PubChem (CID 172697432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).