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

C18H32O4 — CID 139765491

IUPACmethyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
SMILESCCCCCCCCC1C(CC(=O)OC)CCC12OCCO2
InChIInChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-16-15(14-17(19)20-2)10-11-18(16)21-12-13-22-18/h15-16H,3-14H2,1-2H3
InChIKeyRIVUQJXYZRSJRC-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.07
Rot. Bonds9

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

methyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate (PubChem CID 139765491) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is methyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
PubChem CID139765491
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namemethyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
SMILESCCCCCCCCC1C(CC(=O)OC)CCC12OCCO2
InChIInChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-16-15(14-17(19)20-2)10-11-18(16)21-12-13-22-18/h15-16H,3-14H2,1-2H3
InChIKeyRIVUQJXYZRSJRC-UHFFFAOYSA-N
XLogP4.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.07
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

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
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
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
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate
CID 135038740
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)propanoate
CID 135038779
Cyclopentane, 1-(S)-(2-methyl-1,3-dioxolan-2-yl)-2-(R)-(methoxycarbonylmethyl)-4-(R)-(2-methoxyethoxymethoxy)-
CID 560016
Spiro(1,3-dioxolane)-2,1'-(cyclopentacyclotridecan-4'-one)
CID 567356

Frequently Asked Questions

What is the IUPAC name of methyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate?
The IUPAC name of methyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate (CID 139765491) is methyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate.
What is the SMILES notation for methyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate?
The canonical SMILES for methyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate is CCCCCCCCC1C(CC(=O)OC)CCC12OCCO2.
What is the InChIKey of methyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate?
The InChIKey is RIVUQJXYZRSJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-16-15(14-17(19)20-2)10-11-18(16)21-12-13-22-18/h15-16H,3-14H2,1-2H3.
What are the key properties of methyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate?
methyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate has a molecular weight of 312.45 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate is sourced from PubChem (CID 139765491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).