methyl 9-(4-tert-butyl-5-oxooxolan-2-yl)nonanoate

C18H32O4 — CID 15827901

IUPACmethyl 9-(4-tert-butyl-5-oxooxolan-2-yl)nonanoate
SMILESCOC(=O)CCCCCCCCC1CC(C(C)(C)C)C(=O)O1
InChIInChI=1S/C18H32O4/c1-18(2,3)15-13-14(22-17(15)20)11-9-7-5-6-8-10-12-16(19)21-4/h14-15H,5-13H2,1-4H3
InChIKeyKAMVGBJBCMRGSB-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.26
Rot. Bonds9

About methyl 9-(4-tert-butyl-5-oxooxolan-2-yl)nonanoate

methyl 9-(4-tert-butyl-5-oxooxolan-2-yl)nonanoate (PubChem CID 15827901) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is methyl 9-(4-tert-butyl-5-oxooxolan-2-yl)nonanoate.

Molecular Properties

Compound Namemethyl 9-(4-tert-butyl-5-oxooxolan-2-yl)nonanoate
PubChem CID15827901
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namemethyl 9-(4-tert-butyl-5-oxooxolan-2-yl)nonanoate
SMILESCOC(=O)CCCCCCCCC1CC(C(C)(C)C)C(=O)O1
InChIInChI=1S/C18H32O4/c1-18(2,3)15-13-14(22-17(15)20)11-9-7-5-6-8-10-12-16(19)21-4/h14-15H,5-13H2,1-4H3
InChIKeyKAMVGBJBCMRGSB-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 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 ≤ 54.26
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

5-Butyl-4-methyldihydro-2(3H)-furanone
CID 62900
alpha-Hexyl-gamma-butyrolactone
CID 86736
2(3H)-Furanone, dihydro-4-methyl-5-pentyl-
CID 97707
3-Methyl-gamma-decalactone
CID 106756
3-Heptyldihydro-5-methyl-2(3H)-furanone
CID 61990
Isopropyl Isostearate
CID 94625
2(3H)-Furanone, 5-butyldihydro-4-methyl-, cis-
CID 41285
Octyldodecyl Stearoyl Stearate
CID 174782
Octyldodecyl Neodecanoate
CID 22263359
Octyldodecyl Octyldodecanoate
CID 22496690
Hexyldecyl Hexyldecanoate
CID 87337783
Dioctadecanyl Didecyltetradecanoate
CID 139032918

Frequently Asked Questions

What is the IUPAC name of methyl 9-(4-tert-butyl-5-oxooxolan-2-yl)nonanoate?
The IUPAC name of methyl 9-(4-tert-butyl-5-oxooxolan-2-yl)nonanoate (CID 15827901) is methyl 9-(4-tert-butyl-5-oxooxolan-2-yl)nonanoate.
What is the SMILES notation for methyl 9-(4-tert-butyl-5-oxooxolan-2-yl)nonanoate?
The canonical SMILES for methyl 9-(4-tert-butyl-5-oxooxolan-2-yl)nonanoate is COC(=O)CCCCCCCCC1CC(C(C)(C)C)C(=O)O1.
What is the InChIKey of methyl 9-(4-tert-butyl-5-oxooxolan-2-yl)nonanoate?
The InChIKey is KAMVGBJBCMRGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-18(2,3)15-13-14(22-17(15)20)11-9-7-5-6-8-10-12-16(19)21-4/h14-15H,5-13H2,1-4H3.
What are the key properties of methyl 9-(4-tert-butyl-5-oxooxolan-2-yl)nonanoate?
methyl 9-(4-tert-butyl-5-oxooxolan-2-yl)nonanoate has a molecular weight of 312.45 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(4-tert-butyl-5-oxooxolan-2-yl)nonanoate is sourced from PubChem (CID 15827901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).