oxolan-2-yl 8-methyl-6-oxododecanoate

C17H30O4 — CID 169247640

IUPACoxolan-2-yl 8-methyl-6-oxododecanoate
SMILESCCCCC(C)CC(=O)CCCCC(=O)OC1CCCO1
InChIInChI=1S/C17H30O4/c1-3-4-8-14(2)13-15(18)9-5-6-10-16(19)21-17-11-7-12-20-17/h14,17H,3-13H2,1-2H3
InChIKeyXAFXHONVMSZMOR-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.01
Rot. Bonds11

About oxolan-2-yl 8-methyl-6-oxododecanoate

oxolan-2-yl 8-methyl-6-oxododecanoate (PubChem CID 169247640) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is oxolan-2-yl 8-methyl-6-oxododecanoate.

Molecular Properties

Compound Nameoxolan-2-yl 8-methyl-6-oxododecanoate
PubChem CID169247640
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Nameoxolan-2-yl 8-methyl-6-oxododecanoate
SMILESCCCCC(C)CC(=O)CCCCC(=O)OC1CCCO1
InChIInChI=1S/C17H30O4/c1-3-4-8-14(2)13-15(18)9-5-6-10-16(19)21-17-11-7-12-20-17/h14,17H,3-13H2,1-2H3
InChIKeyXAFXHONVMSZMOR-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.01
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

(4-Acetyl-3,4-dimethyl-5-oxooxolan-2-yl) octanoate
CID 455290
Ethyl 3-(diethoxymethyl)heptanoate
CID 12859643
3-(1,3-Dioxolan-2-ylmethyl)octane-2,7-dione
CID 14732298
2-(3,3-Diethoxypropyl)cyclododecanone
CID 14975045
2-(3,3-Ethylenedioxypropyl)cyclododecanone
CID 14975046
1-(16-Ethyloc-tadecanoyl)-2,3-isopropylidene glycerol
CID 129724993
Ethyl 7-(2,2-diethoxymethyl-5-oxocyclopentyl) heptanoate
CID 129743169
[(2S,5S)-5-(3-methylbutanoyl)oxolan-2-yl] acetate
CID 162400089
Ethyl 6-(1,4-dioxaspiro[4.5]decan-8-yl)hexanoate
CID 176434310
(2-(1-Ethylpentyl)-1,3-dioxolan-4-yl)methyl laurate
CID 11971426
ethyl 2-[(1R,3S)-3-[5-(methoxymethoxy)-5-methylhexyl]cyclopentyl]acetate
CID 10470914
Ethyl 2-acetyl-10-(methoxymethoxy)decanoate
CID 11033999

Frequently Asked Questions

What is the IUPAC name of oxolan-2-yl 8-methyl-6-oxododecanoate?
The IUPAC name of oxolan-2-yl 8-methyl-6-oxododecanoate (CID 169247640) is oxolan-2-yl 8-methyl-6-oxododecanoate.
What is the SMILES notation for oxolan-2-yl 8-methyl-6-oxododecanoate?
The canonical SMILES for oxolan-2-yl 8-methyl-6-oxododecanoate is CCCCC(C)CC(=O)CCCCC(=O)OC1CCCO1.
What is the InChIKey of oxolan-2-yl 8-methyl-6-oxododecanoate?
The InChIKey is XAFXHONVMSZMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-3-4-8-14(2)13-15(18)9-5-6-10-16(19)21-17-11-7-12-20-17/h14,17H,3-13H2,1-2H3.
What are the key properties of oxolan-2-yl 8-methyl-6-oxododecanoate?
oxolan-2-yl 8-methyl-6-oxododecanoate has a molecular weight of 298.42 g/mol, XLogP of 4.01, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-yl 8-methyl-6-oxododecanoate is sourced from PubChem (CID 169247640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).