3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-prop-2-ynoxy-3H-2-benzofuran-1-one

C26H36O6 — CID 139691277

IUPAC3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-prop-2-ynoxy-3H-2-benzofuran-1-one
SMILESC#CCOc1cc(OC)c2c(c1)C(CCCCCCCCCC(=O)CCC(C)O)OC2=O
InChIInChI=1S/C26H36O6/c1-4-16-31-21-17-22-23(32-26(29)25(22)24(18-21)30-3)13-11-9-7-5-6-8-10-12-20(28)15-14-19(2)27/h1,17-19,23,27H,5-16H2,2-3H3
InChIKeyAMPASYNWVIDBTO-UHFFFAOYSA-N
MW444.57 g/mol
LogP5.16
Rot. Bonds16

About 3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-prop-2-ynoxy-3H-2-benzofuran-1-one

3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-prop-2-ynoxy-3H-2-benzofuran-1-one (PubChem CID 139691277) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is 3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-prop-2-ynoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-prop-2-ynoxy-3H-2-benzofuran-1-one
PubChem CID139691277
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-prop-2-ynoxy-3H-2-benzofuran-1-one
SMILESC#CCOc1cc(OC)c2c(c1)C(CCCCCCCCCC(=O)CCC(C)O)OC2=O
InChIInChI=1S/C26H36O6/c1-4-16-31-21-17-22-23(32-26(29)25(22)24(18-21)30-3)13-11-9-7-5-6-8-10-12-20(28)15-14-19(2)27/h1,17-19,23,27H,5-16H2,2-3H3
InChIKeyAMPASYNWVIDBTO-UHFFFAOYSA-N
XLogP5.16
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-(2-methoxyethoxymethoxy)-3H-2-benzofuran-1-one
CID 139691281
3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 139691285
(3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one
CID 162933002
5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one
CID 139747386
1-acetyl-3-[1-[8-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]octyl]piperidin-4-yl]imidazolidin-2-one
CID 24811781
7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-propan-2-yloxy-3H-2-benzofuran-1-one
CID 139691268
(3R)-5,7-dimethoxy-3-[5-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one
CID 44576603
methyl 2-(6-chloro-4-methoxy-3-oxo-1H-2-benzofuran-1-yl)acetate
CID 132603382
3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 20571343
7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-[(2-methylpropan-2-yl)oxy]-3H-2-benzofuran-1-one
CID 139691292
methyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate
CID 5324642
methyl 3,5-bis(prop-2-ynoxy)benzoate
CID 3566176

Frequently Asked Questions

What is the IUPAC name of 3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-prop-2-ynoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-prop-2-ynoxy-3H-2-benzofuran-1-one (CID 139691277) is 3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-prop-2-ynoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-prop-2-ynoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-prop-2-ynoxy-3H-2-benzofuran-1-one is C#CCOc1cc(OC)c2c(c1)C(CCCCCCCCCC(=O)CCC(C)O)OC2=O.
What is the InChIKey of 3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-prop-2-ynoxy-3H-2-benzofuran-1-one?
The InChIKey is AMPASYNWVIDBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O6/c1-4-16-31-21-17-22-23(32-26(29)25(22)24(18-21)30-3)13-11-9-7-5-6-8-10-12-20(28)15-14-19(2)27/h1,17-19,23,27H,5-16H2,2-3H3.
What are the key properties of 3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-prop-2-ynoxy-3H-2-benzofuran-1-one?
3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-prop-2-ynoxy-3H-2-benzofuran-1-one has a molecular weight of 444.57 g/mol, XLogP of 5.16, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-prop-2-ynoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 139691277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).