hexyl 3-hydroxy-4-methoxybenzoate

C14H20O4 — CID 3035997

IUPAChexyl 3-hydroxy-4-methoxybenzoate
SMILESCCCCCCOC(=O)c1ccc(OC)c(O)c1
InChIInChI=1S/C14H20O4/c1-3-4-5-6-9-18-14(16)11-7-8-13(17-2)12(15)10-11/h7-8,10,15H,3-6,9H2,1-2H3
InChIKeyCQRTXRWGHVIEDC-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.14
Rot. Bonds7

About hexyl 3-hydroxy-4-methoxybenzoate

hexyl 3-hydroxy-4-methoxybenzoate (PubChem CID 3035997) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is hexyl 3-hydroxy-4-methoxybenzoate.

Molecular Properties

Compound Namehexyl 3-hydroxy-4-methoxybenzoate
PubChem CID3035997
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namehexyl 3-hydroxy-4-methoxybenzoate
SMILESCCCCCCOC(=O)c1ccc(OC)c(O)c1
InChIInChI=1S/C14H20O4/c1-3-4-5-6-9-18-14(16)11-7-8-13(17-2)12(15)10-11/h7-8,10,15H,3-6,9H2,1-2H3
InChIKeyCQRTXRWGHVIEDC-UHFFFAOYSA-N
XLogP3.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.14
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

butyl 3-hydroxy-4-methoxybenzoate
CID 79556295
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
hexyl 3-amino-4-methoxybenzoate
CID 61310261
decyl 3,4-dihydroxybenzoate
CID 10063047
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
hexyl 3,4-dimethylbenzoate
CID 91752170

Frequently Asked Questions

What is the IUPAC name of hexyl 3-hydroxy-4-methoxybenzoate?
The IUPAC name of hexyl 3-hydroxy-4-methoxybenzoate (CID 3035997) is hexyl 3-hydroxy-4-methoxybenzoate.
What is the SMILES notation for hexyl 3-hydroxy-4-methoxybenzoate?
The canonical SMILES for hexyl 3-hydroxy-4-methoxybenzoate is CCCCCCOC(=O)c1ccc(OC)c(O)c1.
What is the InChIKey of hexyl 3-hydroxy-4-methoxybenzoate?
The InChIKey is CQRTXRWGHVIEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-4-5-6-9-18-14(16)11-7-8-13(17-2)12(15)10-11/h7-8,10,15H,3-6,9H2,1-2H3.
What are the key properties of hexyl 3-hydroxy-4-methoxybenzoate?
hexyl 3-hydroxy-4-methoxybenzoate has a molecular weight of 252.31 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-hydroxy-4-methoxybenzoate is sourced from PubChem (CID 3035997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).