[4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] 2-(dimethylamino)acetate

C35H55NO3 — CID 10414847

IUPAC[4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] 2-(dimethylamino)acetate
SMILESC/C(=C\Cc1c(C)c(O)c2ccccc2c1OC(=O)CN(C)C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C35H55NO3/c1-25(2)14-11-15-26(3)16-12-17-27(4)18-13-19-28(5)22-23-30-29(6)34(38)31-20-9-10-21-32(31)35(30)39-33(37)24-36(7)8/h9-10,20-22,25-27,38H,11-19,23-24H2,1-8H3/b28-22+
InChIKeyWAKQCIVFRYDPCM-XAYXJRQQSA-N
MW537.83 g/mol
LogP9.25
Rot. Bonds17

About [4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] 2-(dimethylamino)acetate

[4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] 2-(dimethylamino)acetate (PubChem CID 10414847) has the molecular formula C35H55NO3 and a molecular weight of 537.83 g/mol. Its IUPAC name is [4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] 2-(dimethylamino)acetate
PubChem CID10414847
Molecular FormulaC35H55NO3
Molecular Weight537.83 g/mol
Exact Mass537.42
IUPAC Name[4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] 2-(dimethylamino)acetate
SMILESC/C(=C\Cc1c(C)c(O)c2ccccc2c1OC(=O)CN(C)C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C35H55NO3/c1-25(2)14-11-15-26(3)16-12-17-27(4)18-13-19-28(5)22-23-30-29(6)34(38)31-20-9-10-21-32(31)35(30)39-33(37)24-36(7)8/h9-10,20-22,25-27,38H,11-19,23-24H2,1-8H3/b28-22+
InChIKeyWAKQCIVFRYDPCM-XAYXJRQQSA-N
XLogP9.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.83
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] 2-(dimethylamino)acetate?
The IUPAC name of [4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] 2-(dimethylamino)acetate (CID 10414847) is [4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] 2-(dimethylamino)acetate.
What is the SMILES notation for [4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] 2-(dimethylamino)acetate?
The canonical SMILES for [4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] 2-(dimethylamino)acetate is C/C(=C\Cc1c(C)c(O)c2ccccc2c1OC(=O)CN(C)C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of [4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] 2-(dimethylamino)acetate?
The InChIKey is WAKQCIVFRYDPCM-XAYXJRQQSA-N. The full InChI is InChI=1S/C35H55NO3/c1-25(2)14-11-15-26(3)16-12-17-27(4)18-13-19-28(5)22-23-30-29(6)34(38)31-20-9-10-21-32(31)35(30)39-33(37)24-36(7)8/h9-10,20-22,25-27,38H,11-19,23-24H2,1-8H3/b28-22+.
What are the key properties of [4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] 2-(dimethylamino)acetate?
[4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] 2-(dimethylamino)acetate has a molecular weight of 537.83 g/mol, XLogP of 9.25, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 10414847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).