(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate

C18H30O5 — CID 166842545

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate
SMILESCCCCCCC(CCCCC)C(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C18H30O5/c1-4-6-8-10-12-15(11-9-7-5-2)17(19)21-13-16-14(3)22-18(20)23-16/h15H,4-13H2,1-3H3
InChIKeyUMWDRAQCLCYGCO-UHFFFAOYSA-N
MW326.43 g/mol
LogP4.75
Rot. Bonds12

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate (PubChem CID 166842545) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate
PubChem CID166842545
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate
SMILESCCCCCCC(CCCCC)C(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C18H30O5/c1-4-6-8-10-12-15(11-9-7-5-2)17(19)21-13-16-14(3)22-18(20)23-16/h15H,4-13H2,1-3H3
InChIKeyUMWDRAQCLCYGCO-UHFFFAOYSA-N
XLogP4.75
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl pentanoate
CID 59107308
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethylpentanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate
CID 177245277
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
[5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid
CID 118895926
ethyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate
CID 159299839
ethyl 2-(3-hydroxypropyl)octanoate
CID 57193425
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
ethyl 2-ethyldocosanoate
CID 175304380
decyl 2-octyltetradecanoate
CID 87368194

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate (CID 166842545) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate is CCCCCCC(CCCCC)C(=O)OCc1oc(=O)oc1C.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate?
The InChIKey is UMWDRAQCLCYGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-4-6-8-10-12-15(11-9-7-5-2)17(19)21-13-16-14(3)22-18(20)23-16/h15H,4-13H2,1-3H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate has a molecular weight of 326.43 g/mol, XLogP of 4.75, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate is sourced from PubChem (CID 166842545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).