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

C18H32O4 — CID 15827898

IUPACmethyl 9-(4-butyl-5-oxooxolan-2-yl)nonanoate
SMILESCCCCC1CC(CCCCCCCCC(=O)OC)OC1=O
InChIInChI=1S/C18H32O4/c1-3-4-11-15-14-16(22-18(15)20)12-9-7-5-6-8-10-13-17(19)21-2/h15-16H,3-14H2,1-2H3
InChIKeyZRAIXHBSDJEETA-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.40
Rot. Bonds12

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

methyl 9-(4-butyl-5-oxooxolan-2-yl)nonanoate (PubChem CID 15827898) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is methyl 9-(4-butyl-5-oxooxolan-2-yl)nonanoate.

Molecular Properties

Compound Namemethyl 9-(4-butyl-5-oxooxolan-2-yl)nonanoate
PubChem CID15827898
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namemethyl 9-(4-butyl-5-oxooxolan-2-yl)nonanoate
SMILESCCCCC1CC(CCCCCCCCC(=O)OC)OC1=O
InChIInChI=1S/C18H32O4/c1-3-4-11-15-14-16(22-18(15)20)12-9-7-5-6-8-10-13-17(19)21-2/h15-16H,3-14H2,1-2H3
InChIKeyZRAIXHBSDJEETA-UHFFFAOYSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.40
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

Bis(2-ethylhexyl) azelate
CID 7642
Diisodecyl Adipate
CID 33733
Diisononyl Adipate
CID 6427097
Di-2-ethylhexyl sebacate
CID 31218
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
Diisooctyl Sebacate
CID 117949
2-Ethylhexyl epoxystearate
CID 8847
2-Ethylhexyl stearate
CID 13132266
3-Methyl-gamma-decalactone
CID 106756
3-Heptyldihydro-5-methyl-2(3H)-furanone
CID 61990

Frequently Asked Questions

What is the IUPAC name of methyl 9-(4-butyl-5-oxooxolan-2-yl)nonanoate?
The IUPAC name of methyl 9-(4-butyl-5-oxooxolan-2-yl)nonanoate (CID 15827898) is methyl 9-(4-butyl-5-oxooxolan-2-yl)nonanoate.
What is the SMILES notation for methyl 9-(4-butyl-5-oxooxolan-2-yl)nonanoate?
The canonical SMILES for methyl 9-(4-butyl-5-oxooxolan-2-yl)nonanoate is CCCCC1CC(CCCCCCCCC(=O)OC)OC1=O.
What is the InChIKey of methyl 9-(4-butyl-5-oxooxolan-2-yl)nonanoate?
The InChIKey is ZRAIXHBSDJEETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-3-4-11-15-14-16(22-18(15)20)12-9-7-5-6-8-10-13-17(19)21-2/h15-16H,3-14H2,1-2H3.
What are the key properties of methyl 9-(4-butyl-5-oxooxolan-2-yl)nonanoate?
methyl 9-(4-butyl-5-oxooxolan-2-yl)nonanoate has a molecular weight of 312.45 g/mol, XLogP of 4.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(4-butyl-5-oxooxolan-2-yl)nonanoate is sourced from PubChem (CID 15827898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).