2-(4-butoxyphenyl)acetic acid;3-hydroxyhexadecanoic acid

C28H48O6 — CID 70199152

IUPAC2-(4-butoxyphenyl)acetic acid;3-hydroxyhexadecanoic acid
SMILESCCCCCCCCCCCCCC(O)CC(=O)O.CCCCOc1ccc(CC(=O)O)cc1
InChIInChI=1S/C16H32O3.C12H16O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19;1-2-3-8-15-11-6-4-10(5-7-11)9-12(13)14/h15,17H,2-14H2,1H3,(H,18,19);4-7H,2-3,8-9H2,1H3,(H,13,14)
InChIKeyJXLHQRXMWWFGJE-UHFFFAOYSA-N
MW480.69 g/mol
LogP7.02
Rot. Bonds20

About 2-(4-butoxyphenyl)acetic acid;3-hydroxyhexadecanoic acid

2-(4-butoxyphenyl)acetic acid;3-hydroxyhexadecanoic acid (PubChem CID 70199152) has the molecular formula C28H48O6 and a molecular weight of 480.69 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)acetic acid;3-hydroxyhexadecanoic acid.

Molecular Properties

Compound Name2-(4-butoxyphenyl)acetic acid;3-hydroxyhexadecanoic acid
PubChem CID70199152
Molecular FormulaC28H48O6
Molecular Weight480.69 g/mol
Exact Mass480.35
IUPAC Name2-(4-butoxyphenyl)acetic acid;3-hydroxyhexadecanoic acid
SMILESCCCCCCCCCCCCCC(O)CC(=O)O.CCCCOc1ccc(CC(=O)O)cc1
InChIInChI=1S/C16H32O3.C12H16O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19;1-2-3-8-15-11-6-4-10(5-7-11)9-12(13)14/h15,17H,2-14H2,1H3,(H,18,19);4-7H,2-3,8-9H2,1H3,(H,13,14)
InChIKeyJXLHQRXMWWFGJE-UHFFFAOYSA-N
XLogP7.02
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid
CID 125466201
(3S)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid
CID 125466202
2-[4-(2-methylheptoxy)phenyl]acetic acid
CID 54140493
3-hydroxytetracosanoic acid
CID 5312781
3-hydroxyoctadecanoic acid
CID 158545826
3-hydroxyoctanoic acid
CID 159718411
5-(3-heptoxyphenyl)-3-hydroxypentanoic acid
CID 101069764
[4-(3-hydroxyoctanoyl)phenyl] 4-heptoxybenzoate
CID 86038322
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
2-(4-pentoxyphenyl)acetate
CID 7009494
2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid
CID 139918168
2-[4-[2-[methyl(pentan-2-yl)amino]ethoxy]phenyl]acetic acid
CID 63066904

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)acetic acid;3-hydroxyhexadecanoic acid?
The IUPAC name of 2-(4-butoxyphenyl)acetic acid;3-hydroxyhexadecanoic acid (CID 70199152) is 2-(4-butoxyphenyl)acetic acid;3-hydroxyhexadecanoic acid.
What is the SMILES notation for 2-(4-butoxyphenyl)acetic acid;3-hydroxyhexadecanoic acid?
The canonical SMILES for 2-(4-butoxyphenyl)acetic acid;3-hydroxyhexadecanoic acid is CCCCCCCCCCCCCC(O)CC(=O)O.CCCCOc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)acetic acid;3-hydroxyhexadecanoic acid?
The InChIKey is JXLHQRXMWWFGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3.C12H16O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19;1-2-3-8-15-11-6-4-10(5-7-11)9-12(13)14/h15,17H,2-14H2,1H3,(H,18,19);4-7H,2-3,8-9H2,1H3,(H,13,14).
What are the key properties of 2-(4-butoxyphenyl)acetic acid;3-hydroxyhexadecanoic acid?
2-(4-butoxyphenyl)acetic acid;3-hydroxyhexadecanoic acid has a molecular weight of 480.69 g/mol, XLogP of 7.02, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)acetic acid;3-hydroxyhexadecanoic acid is sourced from PubChem (CID 70199152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).