methyl 2-[5-hydroxy-2-(13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl)oxyphenyl]acetate

C29H42O6 — CID 85060998

IUPACmethyl 2-[5-hydroxy-2-(13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl)oxyphenyl]acetate
SMILESC=CC(C)(CCC=C(C)CCCC(C)C(=O)C(O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC
InChIInChI=1S/C29H42O6/c1-8-29(6,35-26-15-14-24(30)18-23(26)19-27(32)34-7)16-10-12-21(4)11-9-13-22(5)28(33)25(31)17-20(2)3/h8,12,14-15,17-18,22,25,30-31H,1,9-11,13,16,19H2,2-7H3
InChIKeyKXTOXZSIGCDGHF-UHFFFAOYSA-N
MW486.65 g/mol
LogP5.86
Rot. Bonds15

About methyl 2-[5-hydroxy-2-(13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl)oxyphenyl]acetate

methyl 2-[5-hydroxy-2-(13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl)oxyphenyl]acetate (PubChem CID 85060998) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is methyl 2-[5-hydroxy-2-(13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl)oxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-hydroxy-2-(13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl)oxyphenyl]acetate
PubChem CID85060998
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Namemethyl 2-[5-hydroxy-2-(13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl)oxyphenyl]acetate
SMILESC=CC(C)(CCC=C(C)CCCC(C)C(=O)C(O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC
InChIInChI=1S/C29H42O6/c1-8-29(6,35-26-15-14-24(30)18-23(26)19-27(32)34-7)16-10-12-21(4)11-9-13-22(5)28(33)25(31)17-20(2)3/h8,12,14-15,17-18,22,25,30-31H,1,9-11,13,16,19H2,2-7H3
InChIKeyKXTOXZSIGCDGHF-UHFFFAOYSA-N
XLogP5.86
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dimethoxyphenylacetic acid
CID 74469
Benzenepropanoic acid, 2,5-dimethoxy-
CID 66343
3-Methoxyphenylglycolic acid
CID 89441
Methyl 2-hydroxy-2-(3-methoxyphenyl)acetate
CID 296017
{3-[3-(4-Decyloxy-phenoxy)-2-oxo-propoxy]-phenyl}-acetic acid
CID 11762235
{3-[3-(4-Decyloxy-benzyloxy)-2-oxo-propoxy]-phenyl}-acetic acid
CID 44277155
2-[[2,5-Bis(2-phenylethoxy)phenyl]methyl]hexanoic acid
CID 53363222
methyl (6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate
CID 164624129
2-[2-[2-(Carboxymethyl)-4-hydroxyphenoxy]phenyl]acetic acid
CID 168289463
Sargachromanol H
CID 11384853
Methyl 3-(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)propanoate
CID 10243827
3-(6-Hydroxy-2-methyl-3,4-dihydrochromen-2-yl)propanoic acid
CID 10444115

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-hydroxy-2-(13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl)oxyphenyl]acetate?
The IUPAC name of methyl 2-[5-hydroxy-2-(13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl)oxyphenyl]acetate (CID 85060998) is methyl 2-[5-hydroxy-2-(13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl)oxyphenyl]acetate.
What is the SMILES notation for methyl 2-[5-hydroxy-2-(13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl)oxyphenyl]acetate?
The canonical SMILES for methyl 2-[5-hydroxy-2-(13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl)oxyphenyl]acetate is C=CC(C)(CCC=C(C)CCCC(C)C(=O)C(O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC.
What is the InChIKey of methyl 2-[5-hydroxy-2-(13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl)oxyphenyl]acetate?
The InChIKey is KXTOXZSIGCDGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O6/c1-8-29(6,35-26-15-14-24(30)18-23(26)19-27(32)34-7)16-10-12-21(4)11-9-13-22(5)28(33)25(31)17-20(2)3/h8,12,14-15,17-18,22,25,30-31H,1,9-11,13,16,19H2,2-7H3.
What are the key properties of methyl 2-[5-hydroxy-2-(13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl)oxyphenyl]acetate?
methyl 2-[5-hydroxy-2-(13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl)oxyphenyl]acetate has a molecular weight of 486.65 g/mol, XLogP of 5.86, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-hydroxy-2-(13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl)oxyphenyl]acetate is sourced from PubChem (CID 85060998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).