(4-formyl-3-methoxyphenyl) 4-heptoxybenzoate;4-heptoxybenzoic acid

C36H46O8 — CID 157129193

IUPAC(4-formyl-3-methoxyphenyl) 4-heptoxybenzoate;4-heptoxybenzoic acid
SMILESCCCCCCCOc1ccc(C(=O)O)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(C=O)c(OC)c2)cc1
InChIInChI=1S/C22H26O5.C14H20O3/c1-3-4-5-6-7-14-26-19-11-8-17(9-12-19)22(24)27-20-13-10-18(16-23)21(15-20)25-2;1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h8-13,15-16H,3-7,14H2,1-2H3;7-10H,2-6,11H2,1H3,(H,15,16)
InChIKeyAIVYDWZFTNOKNK-UHFFFAOYSA-N
MW606.76 g/mol
LogP8.81
Rot. Bonds19

About (4-formyl-3-methoxyphenyl) 4-heptoxybenzoate;4-heptoxybenzoic acid

(4-formyl-3-methoxyphenyl) 4-heptoxybenzoate;4-heptoxybenzoic acid (PubChem CID 157129193) has the molecular formula C36H46O8 and a molecular weight of 606.76 g/mol. Its IUPAC name is (4-formyl-3-methoxyphenyl) 4-heptoxybenzoate;4-heptoxybenzoic acid.

Molecular Properties

Compound Name(4-formyl-3-methoxyphenyl) 4-heptoxybenzoate;4-heptoxybenzoic acid
PubChem CID157129193
Molecular FormulaC36H46O8
Molecular Weight606.76 g/mol
Exact Mass606.32
IUPAC Name(4-formyl-3-methoxyphenyl) 4-heptoxybenzoate;4-heptoxybenzoic acid
SMILESCCCCCCCOc1ccc(C(=O)O)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(C=O)c(OC)c2)cc1
InChIInChI=1S/C22H26O5.C14H20O3/c1-3-4-5-6-7-14-26-19-11-8-17(9-12-19)22(24)27-20-13-10-18(16-23)21(15-20)25-2;1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h8-13,15-16H,3-7,14H2,1-2H3;7-10H,2-6,11H2,1H3,(H,15,16)
InChIKeyAIVYDWZFTNOKNK-UHFFFAOYSA-N
XLogP8.81
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.76
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-formyl-3-hydroxyphenyl) 4-octoxybenzoate
CID 14416252
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
(4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate
CID 71420117
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of (4-formyl-3-methoxyphenyl) 4-heptoxybenzoate;4-heptoxybenzoic acid?
The IUPAC name of (4-formyl-3-methoxyphenyl) 4-heptoxybenzoate;4-heptoxybenzoic acid (CID 157129193) is (4-formyl-3-methoxyphenyl) 4-heptoxybenzoate;4-heptoxybenzoic acid.
What is the SMILES notation for (4-formyl-3-methoxyphenyl) 4-heptoxybenzoate;4-heptoxybenzoic acid?
The canonical SMILES for (4-formyl-3-methoxyphenyl) 4-heptoxybenzoate;4-heptoxybenzoic acid is CCCCCCCOc1ccc(C(=O)O)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(C=O)c(OC)c2)cc1.
What is the InChIKey of (4-formyl-3-methoxyphenyl) 4-heptoxybenzoate;4-heptoxybenzoic acid?
The InChIKey is AIVYDWZFTNOKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5.C14H20O3/c1-3-4-5-6-7-14-26-19-11-8-17(9-12-19)22(24)27-20-13-10-18(16-23)21(15-20)25-2;1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h8-13,15-16H,3-7,14H2,1-2H3;7-10H,2-6,11H2,1H3,(H,15,16).
What are the key properties of (4-formyl-3-methoxyphenyl) 4-heptoxybenzoate;4-heptoxybenzoic acid?
(4-formyl-3-methoxyphenyl) 4-heptoxybenzoate;4-heptoxybenzoic acid has a molecular weight of 606.76 g/mol, XLogP of 8.81, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-3-methoxyphenyl) 4-heptoxybenzoate;4-heptoxybenzoic acid is sourced from PubChem (CID 157129193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).