ethyl 5-(2-methoxyphenyl)pentanoate;5-(2-methoxyphenyl)pentanoic acid

C26H36O6 — CID 161019500

IUPACethyl 5-(2-methoxyphenyl)pentanoate;5-(2-methoxyphenyl)pentanoic acid
SMILESCCOC(=O)CCCCc1ccccc1OC.COc1ccccc1CCCCC(=O)O
InChIInChI=1S/C14H20O3.C12H16O3/c1-3-17-14(15)11-7-5-9-12-8-4-6-10-13(12)16-2;1-15-11-8-4-2-6-10(11)7-3-5-9-12(13)14/h4,6,8,10H,3,5,7,9,11H2,1-2H3;2,4,6,8H,3,5,7,9H2,1H3,(H,13,14)
InChIKeyTYEGFGAVYLWYFG-UHFFFAOYSA-N
MW444.57 g/mol
LogP5.46
Rot. Bonds13

About ethyl 5-(2-methoxyphenyl)pentanoate;5-(2-methoxyphenyl)pentanoic acid

ethyl 5-(2-methoxyphenyl)pentanoate;5-(2-methoxyphenyl)pentanoic acid (PubChem CID 161019500) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is ethyl 5-(2-methoxyphenyl)pentanoate;5-(2-methoxyphenyl)pentanoic acid.

Molecular Properties

Compound Nameethyl 5-(2-methoxyphenyl)pentanoate;5-(2-methoxyphenyl)pentanoic acid
PubChem CID161019500
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Nameethyl 5-(2-methoxyphenyl)pentanoate;5-(2-methoxyphenyl)pentanoic acid
SMILESCCOC(=O)CCCCc1ccccc1OC.COc1ccccc1CCCCC(=O)O
InChIInChI=1S/C14H20O3.C12H16O3/c1-3-17-14(15)11-7-5-9-12-8-4-6-10-13(12)16-2;1-15-11-8-4-2-6-10(11)7-3-5-9-12(13)14/h4,6,8,10H,3,5,7,9,11H2,1-2H3;2,4,6,8H,3,5,7,9H2,1H3,(H,13,14)
InChIKeyTYEGFGAVYLWYFG-UHFFFAOYSA-N
XLogP5.46
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-(2-methoxyphenyl)pentanoate;5-(2-methoxyphenyl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-methoxyphenyl)pentanoic acid
CID 25050817
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
ethyl 5-(2-ethoxyphenyl)pentanoate
CID 118039876
ethyl 17-(2-aminophenyl)heptadecanoate
CID 21163280
ethyl 5-(2,3,4-trimethoxyphenyl)pentanoate
CID 144536169
4-(3-methoxy-2-methylphenyl)butanoic acid
CID 18626500
ethyl 4-(2-hydroxyphenyl)butanoate
CID 22461645
ethyl 3-(3-methoxy-2-methylphenyl)propanoate
CID 68850412
8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid
CID 133052556
ethyl (E)-6-(2-methoxyphenyl)-3-methylhex-2-enoate
CID 101340154
23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methoxyphenyl)pentanoate;5-(2-methoxyphenyl)pentanoic acid?
The IUPAC name of ethyl 5-(2-methoxyphenyl)pentanoate;5-(2-methoxyphenyl)pentanoic acid (CID 161019500) is ethyl 5-(2-methoxyphenyl)pentanoate;5-(2-methoxyphenyl)pentanoic acid.
What is the SMILES notation for ethyl 5-(2-methoxyphenyl)pentanoate;5-(2-methoxyphenyl)pentanoic acid?
The canonical SMILES for ethyl 5-(2-methoxyphenyl)pentanoate;5-(2-methoxyphenyl)pentanoic acid is CCOC(=O)CCCCc1ccccc1OC.COc1ccccc1CCCCC(=O)O.
What is the InChIKey of ethyl 5-(2-methoxyphenyl)pentanoate;5-(2-methoxyphenyl)pentanoic acid?
The InChIKey is TYEGFGAVYLWYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3.C12H16O3/c1-3-17-14(15)11-7-5-9-12-8-4-6-10-13(12)16-2;1-15-11-8-4-2-6-10(11)7-3-5-9-12(13)14/h4,6,8,10H,3,5,7,9,11H2,1-2H3;2,4,6,8H,3,5,7,9H2,1H3,(H,13,14).
What are the key properties of ethyl 5-(2-methoxyphenyl)pentanoate;5-(2-methoxyphenyl)pentanoic acid?
ethyl 5-(2-methoxyphenyl)pentanoate;5-(2-methoxyphenyl)pentanoic acid has a molecular weight of 444.57 g/mol, XLogP of 5.46, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methoxyphenyl)pentanoate;5-(2-methoxyphenyl)pentanoic acid is sourced from PubChem (CID 161019500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).