(5-dodecanoyloxy-6-methyl-4-oxo-2,3-dihydropyran-3-yl) dodecanoate

C30H52O6 — CID 152713052

IUPAC(5-dodecanoyloxy-6-methyl-4-oxo-2,3-dihydropyran-3-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1=C(C)OCC(OC(=O)CCCCCCCCCCC)C1=O
InChIInChI=1S/C30H52O6/c1-4-6-8-10-12-14-16-18-20-22-27(31)35-26-24-34-25(3)30(29(26)33)36-28(32)23-21-19-17-15-13-11-9-7-5-2/h26H,4-24H2,1-3H3
InChIKeyZTZXXZTWPWGRHN-UHFFFAOYSA-N
MW508.74 g/mol
LogP8.11
Rot. Bonds22

About (5-dodecanoyloxy-6-methyl-4-oxo-2,3-dihydropyran-3-yl) dodecanoate

(5-dodecanoyloxy-6-methyl-4-oxo-2,3-dihydropyran-3-yl) dodecanoate (PubChem CID 152713052) has the molecular formula C30H52O6 and a molecular weight of 508.74 g/mol. Its IUPAC name is (5-dodecanoyloxy-6-methyl-4-oxo-2,3-dihydropyran-3-yl) dodecanoate.

Molecular Properties

Compound Name(5-dodecanoyloxy-6-methyl-4-oxo-2,3-dihydropyran-3-yl) dodecanoate
PubChem CID152713052
Molecular FormulaC30H52O6
Molecular Weight508.74 g/mol
Exact Mass508.38
IUPAC Name(5-dodecanoyloxy-6-methyl-4-oxo-2,3-dihydropyran-3-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1=C(C)OCC(OC(=O)CCCCCCCCCCC)C1=O
InChIInChI=1S/C30H52O6/c1-4-6-8-10-12-14-16-18-20-22-27(31)35-26-24-34-25(3)30(29(26)33)36-28(32)23-21-19-17-15-13-11-9-7-5-2/h26H,4-24H2,1-3H3
InChIKeyZTZXXZTWPWGRHN-UHFFFAOYSA-N
XLogP8.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-ethyl-2-methyl-4-oxofuran-3-yl) hexadecanoate
CID 21465750
(5-ethyl-2-methyl-4-oxofuran-3-yl) decanoate
CID 21465716
(4-formyl-6-methyl-5-tetradecanoyloxy-3,4-dihydro-2H-pyran-3-yl) tetradecanoate
CID 175003035
(4-formyl-5-hexadecanoyloxy-6-methyl-3,4-dihydro-2H-pyran-3-yl) hexadecanoate
CID 175003170
(2-oxooxan-3-yl) hexanoate
CID 154966078
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
(1-hydroxy-2,5-dioxopyrrolidin-3-yl) hexadecanoate
CID 70110092
cyclopropyl decanoate
CID 154321154
[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyloxy-5-oxo-2H-furan-3-yl] octanoate
CID 102280897
(4-methylidene-5-oxooxolan-3-yl) 6-hydroxyhexanoate
CID 58957373
(2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate
CID 139797741
(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) octadecanoate
CID 10527975

Frequently Asked Questions

What is the IUPAC name of (5-dodecanoyloxy-6-methyl-4-oxo-2,3-dihydropyran-3-yl) dodecanoate?
The IUPAC name of (5-dodecanoyloxy-6-methyl-4-oxo-2,3-dihydropyran-3-yl) dodecanoate (CID 152713052) is (5-dodecanoyloxy-6-methyl-4-oxo-2,3-dihydropyran-3-yl) dodecanoate.
What is the SMILES notation for (5-dodecanoyloxy-6-methyl-4-oxo-2,3-dihydropyran-3-yl) dodecanoate?
The canonical SMILES for (5-dodecanoyloxy-6-methyl-4-oxo-2,3-dihydropyran-3-yl) dodecanoate is CCCCCCCCCCCC(=O)OC1=C(C)OCC(OC(=O)CCCCCCCCCCC)C1=O.
What is the InChIKey of (5-dodecanoyloxy-6-methyl-4-oxo-2,3-dihydropyran-3-yl) dodecanoate?
The InChIKey is ZTZXXZTWPWGRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O6/c1-4-6-8-10-12-14-16-18-20-22-27(31)35-26-24-34-25(3)30(29(26)33)36-28(32)23-21-19-17-15-13-11-9-7-5-2/h26H,4-24H2,1-3H3.
What are the key properties of (5-dodecanoyloxy-6-methyl-4-oxo-2,3-dihydropyran-3-yl) dodecanoate?
(5-dodecanoyloxy-6-methyl-4-oxo-2,3-dihydropyran-3-yl) dodecanoate has a molecular weight of 508.74 g/mol, XLogP of 8.11, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-dodecanoyloxy-6-methyl-4-oxo-2,3-dihydropyran-3-yl) dodecanoate is sourced from PubChem (CID 152713052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).