methyl 2-[5-hydroxy-2-[(6E,13E)-12-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,13,15-tetraen-3-yl]oxyphenyl]acetate

C29H42O5 — CID 25136075

IUPACmethyl 2-[5-hydroxy-2-[(6E,13E)-12-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,13,15-tetraen-3-yl]oxyphenyl]acetate
SMILESC=CC(C)(CC/C=C(\C)CCCC(C)C(O)/C=C/C(=C)C)Oc1ccc(O)cc1CC(=O)OC
InChIInChI=1S/C29H42O5/c1-8-29(6,34-27-17-15-25(30)19-24(27)20-28(32)33-7)18-10-12-22(4)11-9-13-23(5)26(31)16-14-21(2)3/h8,12,14-17,19,23,26,30-31H,1-2,9-11,13,18,20H2,3-7H3/b16-14+,22-12+
InChIKeyRKZJVJMWRATIOY-OYKAJTBBSA-N
MW470.65 g/mol
LogP6.46
Rot. Bonds15

About methyl 2-[5-hydroxy-2-[(6E,13E)-12-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,13,15-tetraen-3-yl]oxyphenyl]acetate

methyl 2-[5-hydroxy-2-[(6E,13E)-12-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,13,15-tetraen-3-yl]oxyphenyl]acetate (PubChem CID 25136075) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is methyl 2-[5-hydroxy-2-[(6E,13E)-12-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,13,15-tetraen-3-yl]oxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-hydroxy-2-[(6E,13E)-12-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,13,15-tetraen-3-yl]oxyphenyl]acetate
PubChem CID25136075
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Namemethyl 2-[5-hydroxy-2-[(6E,13E)-12-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,13,15-tetraen-3-yl]oxyphenyl]acetate
SMILESC=CC(C)(CC/C=C(\C)CCCC(C)C(O)/C=C/C(=C)C)Oc1ccc(O)cc1CC(=O)OC
InChIInChI=1S/C29H42O5/c1-8-29(6,34-27-17-15-25(30)19-24(27)20-28(32)33-7)18-10-12-22(4)11-9-13-23(5)26(31)16-14-21(2)3/h8,12,14-17,19,23,26,30-31H,1-2,9-11,13,18,20H2,3-7H3/b16-14+,22-12+
InChIKeyRKZJVJMWRATIOY-OYKAJTBBSA-N
XLogP6.46
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-hydroxy-2-[(6E,13E)-12-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,13,15-tetraen-3-yl]oxyphenyl]acetate?
The IUPAC name of methyl 2-[5-hydroxy-2-[(6E,13E)-12-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,13,15-tetraen-3-yl]oxyphenyl]acetate (CID 25136075) is methyl 2-[5-hydroxy-2-[(6E,13E)-12-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,13,15-tetraen-3-yl]oxyphenyl]acetate.
What is the SMILES notation for methyl 2-[5-hydroxy-2-[(6E,13E)-12-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,13,15-tetraen-3-yl]oxyphenyl]acetate?
The canonical SMILES for methyl 2-[5-hydroxy-2-[(6E,13E)-12-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,13,15-tetraen-3-yl]oxyphenyl]acetate is C=CC(C)(CC/C=C(\C)CCCC(C)C(O)/C=C/C(=C)C)Oc1ccc(O)cc1CC(=O)OC.
What is the InChIKey of methyl 2-[5-hydroxy-2-[(6E,13E)-12-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,13,15-tetraen-3-yl]oxyphenyl]acetate?
The InChIKey is RKZJVJMWRATIOY-OYKAJTBBSA-N. The full InChI is InChI=1S/C29H42O5/c1-8-29(6,34-27-17-15-25(30)19-24(27)20-28(32)33-7)18-10-12-22(4)11-9-13-23(5)26(31)16-14-21(2)3/h8,12,14-17,19,23,26,30-31H,1-2,9-11,13,18,20H2,3-7H3/b16-14+,22-12+.
What are the key properties of methyl 2-[5-hydroxy-2-[(6E,13E)-12-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,13,15-tetraen-3-yl]oxyphenyl]acetate?
methyl 2-[5-hydroxy-2-[(6E,13E)-12-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,13,15-tetraen-3-yl]oxyphenyl]acetate has a molecular weight of 470.65 g/mol, XLogP of 6.46, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-hydroxy-2-[(6E,13E)-12-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,13,15-tetraen-3-yl]oxyphenyl]acetate is sourced from PubChem (CID 25136075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).