methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate

C22H40O4 — CID 10883125

IUPACmethyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate
SMILESCCCCCCCCC1C(CCCCCCCC(=O)OC)OC(=O)C1C
InChIInChI=1S/C22H40O4/c1-4-5-6-7-9-12-15-19-18(2)22(24)26-20(19)16-13-10-8-11-14-17-21(23)25-3/h18-20H,4-17H2,1-3H3
InChIKeyPZWXZZUXMUJEHA-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.82
Rot. Bonds15

About methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate

methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate (PubChem CID 10883125) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate.

Molecular Properties

Compound Namemethyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate
PubChem CID10883125
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Namemethyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate
SMILESCCCCCCCCC1C(CCCCCCCC(=O)OC)OC(=O)C1C
InChIInChI=1S/C22H40O4/c1-4-5-6-7-9-12-15-19-18(2)22(24)26-20(19)16-13-10-8-11-14-17-21(23)25-3/h18-20H,4-17H2,1-3H3
InChIKeyPZWXZZUXMUJEHA-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.82
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 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate
CID 158480835
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate
CID 176754923
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
3-tetradecanoyl-4-tridecyloxetan-2-one
CID 146344704
methyl 8-[(2S,3S,4S,6R)-4-chloro-2,6-dihexyloxan-3-yl]octanoate
CID 11711957
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754

Frequently Asked Questions

What is the IUPAC name of methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate?
The IUPAC name of methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate (CID 10883125) is methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate.
What is the SMILES notation for methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate?
The canonical SMILES for methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate is CCCCCCCCC1C(CCCCCCCC(=O)OC)OC(=O)C1C.
What is the InChIKey of methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate?
The InChIKey is PZWXZZUXMUJEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-4-5-6-7-9-12-15-19-18(2)22(24)26-20(19)16-13-10-8-11-14-17-21(23)25-3/h18-20H,4-17H2,1-3H3.
What are the key properties of methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate?
methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate has a molecular weight of 368.56 g/mol, XLogP of 5.82, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate is sourced from PubChem (CID 10883125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).