methyl 2-(3-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate

C16H28O4 — CID 139765494

IUPACmethyl 2-(3-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
SMILESCCCCCC1C(CC(=O)OC)CCC12OCC(C)O2
InChIInChI=1S/C16H28O4/c1-4-5-6-7-14-13(10-15(17)18-3)8-9-16(14)19-11-12(2)20-16/h12-14H,4-11H2,1-3H3
InChIKeySJHMJMIFDILUPC-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.29
Rot. Bonds6

About methyl 2-(3-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate

methyl 2-(3-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate (PubChem CID 139765494) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is methyl 2-(3-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
PubChem CID139765494
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namemethyl 2-(3-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
SMILESCCCCCC1C(CC(=O)OC)CCC12OCC(C)O2
InChIInChI=1S/C16H28O4/c1-4-5-6-7-14-13(10-15(17)18-3)8-9-16(14)19-11-12(2)20-16/h12-14H,4-11H2,1-3H3
InChIKeySJHMJMIFDILUPC-UHFFFAOYSA-N
XLogP3.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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

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
Cyclopentylacetate, 2,3-O-isopropylidene-5-[(2-methoxycarbonyl)propyl]-
CID 539825
Cyclopentane, 1-(S)-(2-methyl-1,3-dioxolan-2-yl)-2-(R)-(methoxycarbonylmethyl)-4-(R)-(2-methoxyethoxymethoxy)-
CID 560016

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate?
The IUPAC name of methyl 2-(3-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate (CID 139765494) is methyl 2-(3-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate.
What is the SMILES notation for methyl 2-(3-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate?
The canonical SMILES for methyl 2-(3-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate is CCCCCC1C(CC(=O)OC)CCC12OCC(C)O2.
What is the InChIKey of methyl 2-(3-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate?
The InChIKey is SJHMJMIFDILUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-5-6-7-14-13(10-15(17)18-3)8-9-16(14)19-11-12(2)20-16/h12-14H,4-11H2,1-3H3.
What are the key properties of methyl 2-(3-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate?
methyl 2-(3-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate has a molecular weight of 284.40 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate is sourced from PubChem (CID 139765494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).