5-decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one

C23H44O4 — CID 162929241

IUPAC5-decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one
SMILESCCCCCCCCCCC1CC(CC(COC(C)C)OC(C)C)C(=O)O1
InChIInChI=1S/C23H44O4/c1-6-7-8-9-10-11-12-13-14-21-15-20(23(24)27-21)16-22(26-19(4)5)17-25-18(2)3/h18-22H,6-17H2,1-5H3
InChIKeyMYMFCHCZTRGHCN-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.06
Rot. Bonds16

About 5-decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one

5-decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one (PubChem CID 162929241) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 5-decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one.

Molecular Properties

Compound Name5-decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one
PubChem CID162929241
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name5-decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one
SMILESCCCCCCCCCCC1CC(CC(COC(C)C)OC(C)C)C(=O)O1
InChIInChI=1S/C23H44O4/c1-6-7-8-9-10-11-12-13-14-21-15-20(23(24)27-21)16-22(26-19(4)5)17-25-18(2)3/h18-22H,6-17H2,1-5H3
InChIKeyMYMFCHCZTRGHCN-UHFFFAOYSA-N
XLogP6.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.06
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

Sorbitan Isostearate
CID 91886584
2,3-Dihydroxypropyl 2,3-dideoxy-2-hexadecylpentonate
CID 44152234
(R)-5-{(6S,11S)-6,11-Dihydroxy-11-[(2S,5S)-5-((S)-1-hydroxy-tridecyl)-tetrahydro-furan-2-yl]-undecyl}-3-(2-hydroxy-propyl)-dihydro-furan-2-one
CID 44353660
(S)-5-Methyl-3-{(2R,8S,13S)-2,8,13-trihydroxy-13-[(2S,5S)-5-((S)-1-hydroxy-tridecyl)-tetrahydro-furan-2-yl]-tridecyl}-dihydro-furan-2-one
CID 44353869
(2-Oxo-5-pentyl-tetrahydro-furan-3-yl)-acetic acid
CID 3242755
Tetrahydrosquamone
CID 44567044
Bullatacinone diacetate
CID 44575948
Communiol C
CID 10261875
[(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate
CID 14188593
[(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate
CID 14188595
(3R,5S)-5-(methoxymethyl)-3-octadeca-9,11-diynyloxolan-2-one
CID 54589745
(3S,5S,6S)-Communiol C
CID 11506590

Frequently Asked Questions

What is the IUPAC name of 5-decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one?
The IUPAC name of 5-decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one (CID 162929241) is 5-decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one.
What is the SMILES notation for 5-decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one?
The canonical SMILES for 5-decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one is CCCCCCCCCCC1CC(CC(COC(C)C)OC(C)C)C(=O)O1.
What is the InChIKey of 5-decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one?
The InChIKey is MYMFCHCZTRGHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-6-7-8-9-10-11-12-13-14-21-15-20(23(24)27-21)16-22(26-19(4)5)17-25-18(2)3/h18-22H,6-17H2,1-5H3.
What are the key properties of 5-decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one?
5-decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one has a molecular weight of 384.60 g/mol, XLogP of 6.06, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one is sourced from PubChem (CID 162929241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).