methyl 9-(1,4-dioxaspiro[4.4]nonan-3-yl)nonanoate

C17H30O4 — CID 15103364

IUPACmethyl 9-(1,4-dioxaspiro[4.4]nonan-3-yl)nonanoate
SMILESCOC(=O)CCCCCCCCC1COC2(CCCC2)O1
InChIInChI=1S/C17H30O4/c1-19-16(18)11-7-5-3-2-4-6-10-15-14-20-17(21-15)12-8-9-13-17/h15H,2-14H2,1H3
InChIKeyJQZZIPQMMDQDTJ-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.97
Rot. Bonds9

About methyl 9-(1,4-dioxaspiro[4.4]nonan-3-yl)nonanoate

methyl 9-(1,4-dioxaspiro[4.4]nonan-3-yl)nonanoate (PubChem CID 15103364) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is methyl 9-(1,4-dioxaspiro[4.4]nonan-3-yl)nonanoate.

Molecular Properties

Compound Namemethyl 9-(1,4-dioxaspiro[4.4]nonan-3-yl)nonanoate
PubChem CID15103364
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namemethyl 9-(1,4-dioxaspiro[4.4]nonan-3-yl)nonanoate
SMILESCOC(=O)CCCCCCCCC1COC2(CCCC2)O1
InChIInChI=1S/C17H30O4/c1-19-16(18)11-7-5-3-2-4-6-10-15-14-20-17(21-15)12-8-9-13-17/h15H,2-14H2,1H3
InChIKeyJQZZIPQMMDQDTJ-UHFFFAOYSA-N
XLogP3.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.97
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 6-(oxiran-2-yl)hexanoate
CID 71401806
(3S)-3-(3-bromopropyl)-1,4-dioxaspiro[4.5]decane
CID 11817886
4-(1,4-dioxaspiro[4.4]nonan-3-yl)butan-1-amine
CID 58527524
3-propyl-1,4-dioxaspiro[4.4]nonane
CID 14592507
methyl 7-(dioxolan-4-yl)heptanoate
CID 88634184
methyl 5-(4-iodo-5,5-dimethyloxolan-2-yl)pentanoate
CID 10521081
5,8-dioxaspiro[3.4]octan-7-ylmethyl acetate
CID 54401844
methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate
CID 71389588
3-ethyl-1,4-dioxaspiro[4.4]nonane
CID 20802298
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-propan-2-yloxamide
CID 7647064

Frequently Asked Questions

What is the IUPAC name of methyl 9-(1,4-dioxaspiro[4.4]nonan-3-yl)nonanoate?
The IUPAC name of methyl 9-(1,4-dioxaspiro[4.4]nonan-3-yl)nonanoate (CID 15103364) is methyl 9-(1,4-dioxaspiro[4.4]nonan-3-yl)nonanoate.
What is the SMILES notation for methyl 9-(1,4-dioxaspiro[4.4]nonan-3-yl)nonanoate?
The canonical SMILES for methyl 9-(1,4-dioxaspiro[4.4]nonan-3-yl)nonanoate is COC(=O)CCCCCCCCC1COC2(CCCC2)O1.
What is the InChIKey of methyl 9-(1,4-dioxaspiro[4.4]nonan-3-yl)nonanoate?
The InChIKey is JQZZIPQMMDQDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-19-16(18)11-7-5-3-2-4-6-10-15-14-20-17(21-15)12-8-9-13-17/h15H,2-14H2,1H3.
What are the key properties of methyl 9-(1,4-dioxaspiro[4.4]nonan-3-yl)nonanoate?
methyl 9-(1,4-dioxaspiro[4.4]nonan-3-yl)nonanoate has a molecular weight of 298.42 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(1,4-dioxaspiro[4.4]nonan-3-yl)nonanoate is sourced from PubChem (CID 15103364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).