5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid

C30H52O5 — CID 90243035

IUPAC5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid
SMILESCCCCCCCCCCCCCCCCOCC(COc1ccccc1)OCCCCC(=O)O
InChIInChI=1S/C30H52O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24-33-26-29(34-25-20-18-23-30(31)32)27-35-28-21-16-15-17-22-28/h15-17,21-22,29H,2-14,18-20,23-27H2,1H3,(H,31,32)
InChIKeyJBZRORMSSYLTAX-UHFFFAOYSA-N
MW492.74 g/mol
LogP8.20
Rot. Bonds26

About 5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid

5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid (PubChem CID 90243035) has the molecular formula C30H52O5 and a molecular weight of 492.74 g/mol. Its IUPAC name is 5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid.

Molecular Properties

Compound Name5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid
PubChem CID90243035
Molecular FormulaC30H52O5
Molecular Weight492.74 g/mol
Exact Mass492.38
IUPAC Name5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid
SMILESCCCCCCCCCCCCCCCCOCC(COc1ccccc1)OCCCCC(=O)O
InChIInChI=1S/C30H52O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24-33-26-29(34-25-20-18-23-30(31)32)27-35-28-21-16-15-17-22-28/h15-17,21-22,29H,2-14,18-20,23-27H2,1H3,(H,31,32)
InChIKeyJBZRORMSSYLTAX-UHFFFAOYSA-N
XLogP8.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 58.20
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

8-[(2S)-2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoic acid
CID 168985442
2-dodecoxy-3-phenoxypropanoic acid
CID 54526950
[2-butoxy-3-(2-butoxyethoxy)propyl]benzene;hexanedioic acid
CID 159223718
8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid
CID 169059619
5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid
CID 18633107
9-phenoxynonanoic acid
CID 15887638
phenoxybenzene;tetradecanoic acid
CID 175422794
15-tetradecoxyoctacosanoic acid
CID 123678388
2-phenoxypropanoic acid;11-phenoxyundecanoic acid
CID 67508257
5-[3-(4-decoxyphenoxy)-2-oxopropoxy]pentanoic acid
CID 11026231
2,3-didecoxypropyl decanoate
CID 87344729
15-pentoxypentadecanoic acid
CID 89280169

Frequently Asked Questions

What is the IUPAC name of 5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid?
The IUPAC name of 5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid (CID 90243035) is 5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid.
What is the SMILES notation for 5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid?
The canonical SMILES for 5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid is CCCCCCCCCCCCCCCCOCC(COc1ccccc1)OCCCCC(=O)O.
What is the InChIKey of 5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid?
The InChIKey is JBZRORMSSYLTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24-33-26-29(34-25-20-18-23-30(31)32)27-35-28-21-16-15-17-22-28/h15-17,21-22,29H,2-14,18-20,23-27H2,1H3,(H,31,32).
What are the key properties of 5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid?
5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid has a molecular weight of 492.74 g/mol, XLogP of 8.20, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid is sourced from PubChem (CID 90243035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).