6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

C29H36O7 — CID 14541297

IUPAC6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESCCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CCC(C(=O)O)C3)ccc(C(C)=O)c1O
InChIInChI=1S/C29H36O7/c1-4-8-24-26(12-11-23(18(2)30)28(24)32)35-13-6-5-7-14-36-27-17-22-15-21(29(33)34)10-9-20(22)16-25(27)19(3)31/h11-12,16-17,21,32H,4-10,13-15H2,1-3H3,(H,33,34)
InChIKeyUIFAGGGUVZAXMF-UHFFFAOYSA-N
MW496.60 g/mol
LogP5.57
Rot. Bonds13

About 6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 14541297) has the molecular formula C29H36O7 and a molecular weight of 496.60 g/mol. Its IUPAC name is 6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
PubChem CID14541297
Molecular FormulaC29H36O7
Molecular Weight496.60 g/mol
Exact Mass496.25
IUPAC Name6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESCCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CCC(C(=O)O)C3)ccc(C(C)=O)c1O
InChIInChI=1S/C29H36O7/c1-4-8-24-26(12-11-23(18(2)30)28(24)32)35-13-6-5-7-14-36-27-17-22-15-21(29(33)34)10-9-20(22)16-25(27)19(3)31/h11-12,16-17,21,32H,4-10,13-15H2,1-3H3,(H,33,34)
InChIKeyUIFAGGGUVZAXMF-UHFFFAOYSA-N
XLogP5.57
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (CID 14541297) is 6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CCC(C(=O)O)C3)ccc(C(C)=O)c1O.
What is the InChIKey of 6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is UIFAGGGUVZAXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O7/c1-4-8-24-26(12-11-23(18(2)30)28(24)32)35-13-6-5-7-14-36-27-17-22-15-21(29(33)34)10-9-20(22)16-25(27)19(3)31/h11-12,16-17,21,32H,4-10,13-15H2,1-3H3,(H,33,34).
What are the key properties of 6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 496.60 g/mol, XLogP of 5.57, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 14541297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).