2-(1,2-diacetyloxypropyl)-14-(2-methyl-5-oxo-2H-furan-4-yl)tetradecanoic acid

C26H42O8 — CID 46879378

IUPAC2-(1,2-diacetyloxypropyl)-14-(2-methyl-5-oxo-2H-furan-4-yl)tetradecanoic acid
SMILESCC(=O)OC(C)C(OC(C)=O)C(CCCCCCCCCCCCC1=CC(C)OC1=O)C(=O)O
InChIInChI=1S/C26H42O8/c1-18-17-22(26(31)32-18)15-13-11-9-7-5-6-8-10-12-14-16-23(25(29)30)24(34-21(4)28)19(2)33-20(3)27/h17-19,23-24H,5-16H2,1-4H3,(H,29,30)
InChIKeyNZDLKRNSMSJUTP-UHFFFAOYSA-N
MW482.61 g/mol
LogP5.12
Rot. Bonds18

About 2-(1,2-diacetyloxypropyl)-14-(2-methyl-5-oxo-2H-furan-4-yl)tetradecanoic acid

2-(1,2-diacetyloxypropyl)-14-(2-methyl-5-oxo-2H-furan-4-yl)tetradecanoic acid (PubChem CID 46879378) has the molecular formula C26H42O8 and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-(1,2-diacetyloxypropyl)-14-(2-methyl-5-oxo-2H-furan-4-yl)tetradecanoic acid.

Molecular Properties

Compound Name2-(1,2-diacetyloxypropyl)-14-(2-methyl-5-oxo-2H-furan-4-yl)tetradecanoic acid
PubChem CID46879378
Molecular FormulaC26H42O8
Molecular Weight482.61 g/mol
Exact Mass482.29
IUPAC Name2-(1,2-diacetyloxypropyl)-14-(2-methyl-5-oxo-2H-furan-4-yl)tetradecanoic acid
SMILESCC(=O)OC(C)C(OC(C)=O)C(CCCCCCCCCCCCC1=CC(C)OC1=O)C(=O)O
InChIInChI=1S/C26H42O8/c1-18-17-22(26(31)32-18)15-13-11-9-7-5-6-8-10-12-14-16-23(25(29)30)24(34-21(4)28)19(2)33-20(3)27/h17-19,23-24H,5-16H2,1-4H3,(H,29,30)
InChIKeyNZDLKRNSMSJUTP-UHFFFAOYSA-N
XLogP5.12
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Cnicin
CID 5281435
Eupatoriopicrin
CID 5281461
Arctiopicrin
CID 5281423
[(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
CID 12303703
Hiyodorilactone A
CID 5281471
Hydroxyisonobilin
CID 6438562
[(3aR,4R,6E,9S,10Z,11aR)-9-(2-hydroxy-3-methylbutanoyl)oxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 14488494
[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 102364361
[(3aR,4S,7S,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137633493
[(3aR,4S,9S,10Z,11aS)-9-hydroxy-10-methyl-3,6-dimethylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137640128
[(3aR,4S,7S,9R,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137646184
[(3aR,4S,7S,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 137650208

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diacetyloxypropyl)-14-(2-methyl-5-oxo-2H-furan-4-yl)tetradecanoic acid?
The IUPAC name of 2-(1,2-diacetyloxypropyl)-14-(2-methyl-5-oxo-2H-furan-4-yl)tetradecanoic acid (CID 46879378) is 2-(1,2-diacetyloxypropyl)-14-(2-methyl-5-oxo-2H-furan-4-yl)tetradecanoic acid.
What is the SMILES notation for 2-(1,2-diacetyloxypropyl)-14-(2-methyl-5-oxo-2H-furan-4-yl)tetradecanoic acid?
The canonical SMILES for 2-(1,2-diacetyloxypropyl)-14-(2-methyl-5-oxo-2H-furan-4-yl)tetradecanoic acid is CC(=O)OC(C)C(OC(C)=O)C(CCCCCCCCCCCCC1=CC(C)OC1=O)C(=O)O.
What is the InChIKey of 2-(1,2-diacetyloxypropyl)-14-(2-methyl-5-oxo-2H-furan-4-yl)tetradecanoic acid?
The InChIKey is NZDLKRNSMSJUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O8/c1-18-17-22(26(31)32-18)15-13-11-9-7-5-6-8-10-12-14-16-23(25(29)30)24(34-21(4)28)19(2)33-20(3)27/h17-19,23-24H,5-16H2,1-4H3,(H,29,30).
What are the key properties of 2-(1,2-diacetyloxypropyl)-14-(2-methyl-5-oxo-2H-furan-4-yl)tetradecanoic acid?
2-(1,2-diacetyloxypropyl)-14-(2-methyl-5-oxo-2H-furan-4-yl)tetradecanoic acid has a molecular weight of 482.61 g/mol, XLogP of 5.12, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diacetyloxypropyl)-14-(2-methyl-5-oxo-2H-furan-4-yl)tetradecanoic acid is sourced from PubChem (CID 46879378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).