methyl propanoate;4-pentoxybenzoic acid

C16H24O5 — CID 142016787

IUPACmethyl propanoate;4-pentoxybenzoic acid
SMILESCCC(=O)OC.CCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16O3.C4H8O2/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14;1-3-4(5)6-2/h5-8H,2-4,9H2,1H3,(H,13,14);3H2,1-2H3
InChIKeyKVWBIDAXWZUTBZ-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.52
Rot. Bonds7

About methyl propanoate;4-pentoxybenzoic acid

methyl propanoate;4-pentoxybenzoic acid (PubChem CID 142016787) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is methyl propanoate;4-pentoxybenzoic acid.

Molecular Properties

Compound Namemethyl propanoate;4-pentoxybenzoic acid
PubChem CID142016787
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namemethyl propanoate;4-pentoxybenzoic acid
SMILESCCC(=O)OC.CCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16O3.C4H8O2/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14;1-3-4(5)6-2/h5-8H,2-4,9H2,1H3,(H,13,14);3H2,1-2H3
InChIKeyKVWBIDAXWZUTBZ-UHFFFAOYSA-N
XLogP3.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.52
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

ethane;4-octoxybenzoic acid
CID 144740890
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid
CID 15818660
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
4-[(4-heptoxyphenyl)methylamino]benzoic acid
CID 13079687
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091

Frequently Asked Questions

What is the IUPAC name of methyl propanoate;4-pentoxybenzoic acid?
The IUPAC name of methyl propanoate;4-pentoxybenzoic acid (CID 142016787) is methyl propanoate;4-pentoxybenzoic acid.
What is the SMILES notation for methyl propanoate;4-pentoxybenzoic acid?
The canonical SMILES for methyl propanoate;4-pentoxybenzoic acid is CCC(=O)OC.CCCCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of methyl propanoate;4-pentoxybenzoic acid?
The InChIKey is KVWBIDAXWZUTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C4H8O2/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14;1-3-4(5)6-2/h5-8H,2-4,9H2,1H3,(H,13,14);3H2,1-2H3.
What are the key properties of methyl propanoate;4-pentoxybenzoic acid?
methyl propanoate;4-pentoxybenzoic acid has a molecular weight of 296.36 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl propanoate;4-pentoxybenzoic acid is sourced from PubChem (CID 142016787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).