methyl 6-(7,7-dimethyl-1,4-dioxaspiro[4.5]decan-9-yl)hexanoate

C17H30O4 — CID 15153642

IUPACmethyl 6-(7,7-dimethyl-1,4-dioxaspiro[4.5]decan-9-yl)hexanoate
SMILESCOC(=O)CCCCCC1CC(C)(C)CC2(C1)OCCO2
InChIInChI=1S/C17H30O4/c1-16(2)11-14(7-5-4-6-8-15(18)19-3)12-17(13-16)20-9-10-21-17/h14H,4-13H2,1-3H3
InChIKeyROFYYRNPBDTATC-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.68
Rot. Bonds6

About methyl 6-(7,7-dimethyl-1,4-dioxaspiro[4.5]decan-9-yl)hexanoate

methyl 6-(7,7-dimethyl-1,4-dioxaspiro[4.5]decan-9-yl)hexanoate (PubChem CID 15153642) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is methyl 6-(7,7-dimethyl-1,4-dioxaspiro[4.5]decan-9-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(7,7-dimethyl-1,4-dioxaspiro[4.5]decan-9-yl)hexanoate
PubChem CID15153642
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namemethyl 6-(7,7-dimethyl-1,4-dioxaspiro[4.5]decan-9-yl)hexanoate
SMILESCOC(=O)CCCCCC1CC(C)(C)CC2(C1)OCCO2
InChIInChI=1S/C17H30O4/c1-16(2)11-14(7-5-4-6-8-15(18)19-3)12-17(13-16)20-9-10-21-17/h14H,4-13H2,1-3H3
InChIKeyROFYYRNPBDTATC-UHFFFAOYSA-N
XLogP3.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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'}

Analyze methyl 6-(7,7-dimethyl-1,4-dioxaspiro[4.5]decan-9-yl)hexanoate with MolForge

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Related Compounds

Methyl 1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 372311
7,7,9-Trimethyl-1,4-dioxaspiro[4.5]decan-8-one
CID 13250974
Ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate
CID 15700391
Methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate
CID 20711792
Tert-butyl 2-(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpropanoate
CID 90275365
2-[2-(3,3-Dimethylcyclohexyl)propanoyloxy]ethyl 2-methylpropanoate
CID 142609743
2-Acetyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate
CID 142609746
2-propanoyloxyethyl (2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoate
CID 155238022
2-propanoyloxyethyl (2R)-2-[(1R)-3,3-dimethylcyclohexyl]propanoate
CID 155238076
methyl 4-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate
CID 44603819
ethyl 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetate
CID 102296573
Ethyl 6-(1,4-dioxaspiro[4.5]decan-8-yl)hexanoate
CID 176434310

Frequently Asked Questions

What is the IUPAC name of methyl 6-(7,7-dimethyl-1,4-dioxaspiro[4.5]decan-9-yl)hexanoate?
The IUPAC name of methyl 6-(7,7-dimethyl-1,4-dioxaspiro[4.5]decan-9-yl)hexanoate (CID 15153642) is methyl 6-(7,7-dimethyl-1,4-dioxaspiro[4.5]decan-9-yl)hexanoate.
What is the SMILES notation for methyl 6-(7,7-dimethyl-1,4-dioxaspiro[4.5]decan-9-yl)hexanoate?
The canonical SMILES for methyl 6-(7,7-dimethyl-1,4-dioxaspiro[4.5]decan-9-yl)hexanoate is COC(=O)CCCCCC1CC(C)(C)CC2(C1)OCCO2.
What is the InChIKey of methyl 6-(7,7-dimethyl-1,4-dioxaspiro[4.5]decan-9-yl)hexanoate?
The InChIKey is ROFYYRNPBDTATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-16(2)11-14(7-5-4-6-8-15(18)19-3)12-17(13-16)20-9-10-21-17/h14H,4-13H2,1-3H3.
What are the key properties of methyl 6-(7,7-dimethyl-1,4-dioxaspiro[4.5]decan-9-yl)hexanoate?
methyl 6-(7,7-dimethyl-1,4-dioxaspiro[4.5]decan-9-yl)hexanoate has a molecular weight of 298.42 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(7,7-dimethyl-1,4-dioxaspiro[4.5]decan-9-yl)hexanoate is sourced from PubChem (CID 15153642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).