2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid

C34H52O6 — CID 18951573

IUPAC2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cccc(C(=O)O)c1OCCCOc1ccc(O)cc1
InChIInChI=1S/C34H52O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-39-32-21-18-20-31(34(36)37)33(32)40-28-19-27-38-30-24-22-29(35)23-25-30/h18,20-25,35H,2-17,19,26-28H2,1H3,(H,36,37)
InChIKeyPSYRRMSJJHHDST-UHFFFAOYSA-N
MW556.78 g/mol
LogP9.58
Rot. Bonds25

About 2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid

2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid (PubChem CID 18951573) has the molecular formula C34H52O6 and a molecular weight of 556.78 g/mol. Its IUPAC name is 2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid.

Molecular Properties

Compound Name2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid
PubChem CID18951573
Molecular FormulaC34H52O6
Molecular Weight556.78 g/mol
Exact Mass556.38
IUPAC Name2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cccc(C(=O)O)c1OCCCOc1ccc(O)cc1
InChIInChI=1S/C34H52O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-39-32-21-18-20-31(34(36)37)33(32)40-28-19-27-38-30-24-22-29(35)23-25-30/h18,20-25,35H,2-17,19,26-28H2,1H3,(H,36,37)
InChIKeyPSYRRMSJJHHDST-UHFFFAOYSA-N
XLogP9.58
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.78
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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4-octadecoxyphenol
CID 22179059
3-hexoxy-2-methylbenzoic acid
CID 82826739
3-amino-2-pentoxybenzoic acid
CID 112579762
2-hexadecoxy-4-hydroxybenzoic acid
CID 102239307
2-dodecoxybenzoic acid;nickel
CID 87443191
2-nonoxybenzoic acid;zinc
CID 70396181
3-chloro-2-heptoxybenzoic acid
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2-amino-3-octoxybenzoic acid
CID 113333300

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid?
The IUPAC name of 2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid (CID 18951573) is 2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid.
What is the SMILES notation for 2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid?
The canonical SMILES for 2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid is CCCCCCCCCCCCCCCCCCOc1cccc(C(=O)O)c1OCCCOc1ccc(O)cc1.
What is the InChIKey of 2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid?
The InChIKey is PSYRRMSJJHHDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-39-32-21-18-20-31(34(36)37)33(32)40-28-19-27-38-30-24-22-29(35)23-25-30/h18,20-25,35H,2-17,19,26-28H2,1H3,(H,36,37).
What are the key properties of 2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid?
2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid has a molecular weight of 556.78 g/mol, XLogP of 9.58, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid is sourced from PubChem (CID 18951573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).