8-[(2S)-2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoic acid

C33H56O11 — CID 168985442

IUPAC8-[(2S)-2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoic acid
SMILESO=C(O)CCCCCCCOC[C@@H](COCCOCCOCCOCCOc1ccccc1)OCCCCCCCC(=O)O
InChIInChI=1S/C33H56O11/c34-32(35)16-10-3-1-5-12-18-41-28-31(43-19-13-6-2-4-11-17-33(36)37)29-42-25-24-39-21-20-38-22-23-40-26-27-44-30-14-8-7-9-15-30/h7-9,14-15,31H,1-6,10-13,16-29H2,(H,34,35)(H,36,37)/t31-/m0/s1
InChIKeySVOJYZCPHXPUTD-HKBQPEDESA-N
MW628.80 g/mol
LogP5.38
Rot. Bonds34

About 8-[(2S)-2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoic acid

8-[(2S)-2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoic acid (PubChem CID 168985442) has the molecular formula C33H56O11 and a molecular weight of 628.80 g/mol. Its IUPAC name is 8-[(2S)-2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoic acid.

Molecular Properties

Compound Name8-[(2S)-2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoic acid
PubChem CID168985442
Molecular FormulaC33H56O11
Molecular Weight628.80 g/mol
Exact Mass628.38
IUPAC Name8-[(2S)-2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoic acid
SMILESO=C(O)CCCCCCCOC[C@@H](COCCOCCOCCOCCOc1ccccc1)OCCCCCCCC(=O)O
InChIInChI=1S/C33H56O11/c34-32(35)16-10-3-1-5-12-18-41-28-31(43-19-13-6-2-4-11-17-33(36)37)29-42-25-24-39-21-20-38-22-23-40-26-27-44-30-14-8-7-9-15-30/h7-9,14-15,31H,1-6,10-13,16-29H2,(H,34,35)(H,36,37)/t31-/m0/s1
InChIKeySVOJYZCPHXPUTD-HKBQPEDESA-N
XLogP5.38
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid
CID 90243035
8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid
CID 169059619
9-phenoxynonanoic acid
CID 15887638
[2-butoxy-3-(2-butoxyethoxy)propyl]benzene;hexanedioic acid
CID 159223718
2-phenoxypropanoic acid;11-phenoxyundecanoic acid
CID 67508257
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
2-dodecoxyethoxybenzene
CID 67831231
2-[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 22762214
2-(2-phenoxyethoxy)ethyl octadecanoate
CID 18459535
5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid
CID 164592889
4-(4-phenoxybutoxy)butoxybenzene
CID 22399981
4-(7-carboxyheptoxy)benzoic acid
CID 54128004

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoic acid?
The IUPAC name of 8-[(2S)-2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoic acid (CID 168985442) is 8-[(2S)-2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoic acid.
What is the SMILES notation for 8-[(2S)-2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoic acid?
The canonical SMILES for 8-[(2S)-2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoic acid is O=C(O)CCCCCCCOC[C@@H](COCCOCCOCCOCCOc1ccccc1)OCCCCCCCC(=O)O.
What is the InChIKey of 8-[(2S)-2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoic acid?
The InChIKey is SVOJYZCPHXPUTD-HKBQPEDESA-N. The full InChI is InChI=1S/C33H56O11/c34-32(35)16-10-3-1-5-12-18-41-28-31(43-19-13-6-2-4-11-17-33(36)37)29-42-25-24-39-21-20-38-22-23-40-26-27-44-30-14-8-7-9-15-30/h7-9,14-15,31H,1-6,10-13,16-29H2,(H,34,35)(H,36,37)/t31-/m0/s1.
What are the key properties of 8-[(2S)-2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoic acid?
8-[(2S)-2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoic acid has a molecular weight of 628.80 g/mol, XLogP of 5.38, 34 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoic acid is sourced from PubChem (CID 168985442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).