methyl 3-hydroxy-2-tetradecoxybenzoate

C22H36O4 — CID 19014178

IUPACmethyl 3-hydroxy-2-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1c(O)cccc1C(=O)OC
InChIInChI=1S/C22H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-26-21-19(22(24)25-2)16-15-17-20(21)23/h15-17,23H,3-14,18H2,1-2H3
InChIKeyIFALFOCGUWCKEB-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.26
Rot. Bonds15

About methyl 3-hydroxy-2-tetradecoxybenzoate

methyl 3-hydroxy-2-tetradecoxybenzoate (PubChem CID 19014178) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is methyl 3-hydroxy-2-tetradecoxybenzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-tetradecoxybenzoate
PubChem CID19014178
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Namemethyl 3-hydroxy-2-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1c(O)cccc1C(=O)OC
InChIInChI=1S/C22H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-26-21-19(22(24)25-2)16-15-17-20(21)23/h15-17,23H,3-14,18H2,1-2H3
InChIKeyIFALFOCGUWCKEB-UHFFFAOYSA-N
XLogP6.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxy-2-pentoxyphenyl)butan-1-one
CID 174801179
methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate
CID 67882728
tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate
CID 2747939
1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
2,3-dipentoxyphenol
CID 57426098
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476
dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol
CID 174622604
hexyl 2-ethoxy-3-methoxybenzoate
CID 82186457
methyl 3-amino-2-(2-butoxyethoxy)benzoate
CID 112579697
methyl 2,3-bis(2-methoxyethoxy)benzoate
CID 66888836
methyl 2-amino-3-butoxybenzoate
CID 61039982
methyl 3,4-dibutoxy-2-hydroxybenzoate
CID 122417744

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-tetradecoxybenzoate?
The IUPAC name of methyl 3-hydroxy-2-tetradecoxybenzoate (CID 19014178) is methyl 3-hydroxy-2-tetradecoxybenzoate.
What is the SMILES notation for methyl 3-hydroxy-2-tetradecoxybenzoate?
The canonical SMILES for methyl 3-hydroxy-2-tetradecoxybenzoate is CCCCCCCCCCCCCCOc1c(O)cccc1C(=O)OC.
What is the InChIKey of methyl 3-hydroxy-2-tetradecoxybenzoate?
The InChIKey is IFALFOCGUWCKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-26-21-19(22(24)25-2)16-15-17-20(21)23/h15-17,23H,3-14,18H2,1-2H3.
What are the key properties of methyl 3-hydroxy-2-tetradecoxybenzoate?
methyl 3-hydroxy-2-tetradecoxybenzoate has a molecular weight of 364.53 g/mol, XLogP of 6.26, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-tetradecoxybenzoate is sourced from PubChem (CID 19014178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).