2-[(4Z,5Z)-4-ethylideneocta-5,7-dienoxy]-6-methyl-4-phenylmethoxybenzoic acid

C25H28O4 — CID 142024815

IUPAC2-[(4Z,5Z)-4-ethylideneocta-5,7-dienoxy]-6-methyl-4-phenylmethoxybenzoic acid
SMILESC=C/C=C\C(=C/C)CCCOc1cc(OCc2ccccc2)cc(C)c1C(=O)O
InChIInChI=1S/C25H28O4/c1-4-6-11-20(5-2)14-10-15-28-23-17-22(16-19(3)24(23)25(26)27)29-18-21-12-8-7-9-13-21/h4-9,11-13,16-17H,1,10,14-15,18H2,2-3H3,(H,26,27)/b11-6-,20-5+
InChIKeyZZPSYIUQMPRFSI-OHIOGSDRSA-N
MW392.50 g/mol
LogP6.12
Rot. Bonds11

About 2-[(4Z,5Z)-4-ethylideneocta-5,7-dienoxy]-6-methyl-4-phenylmethoxybenzoic acid

2-[(4Z,5Z)-4-ethylideneocta-5,7-dienoxy]-6-methyl-4-phenylmethoxybenzoic acid (PubChem CID 142024815) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[(4Z,5Z)-4-ethylideneocta-5,7-dienoxy]-6-methyl-4-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name2-[(4Z,5Z)-4-ethylideneocta-5,7-dienoxy]-6-methyl-4-phenylmethoxybenzoic acid
PubChem CID142024815
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name2-[(4Z,5Z)-4-ethylideneocta-5,7-dienoxy]-6-methyl-4-phenylmethoxybenzoic acid
SMILESC=C/C=C\C(=C/C)CCCOc1cc(OCc2ccccc2)cc(C)c1C(=O)O
InChIInChI=1S/C25H28O4/c1-4-6-11-20(5-2)14-10-15-28-23-17-22(16-19(3)24(23)25(26)27)29-18-21-12-8-7-9-13-21/h4-9,11-13,16-17H,1,10,14-15,18H2,2-3H3,(H,26,27)/b11-6-,20-5+
InChIKeyZZPSYIUQMPRFSI-OHIOGSDRSA-N
XLogP6.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4Z,5Z)-4-ethylideneocta-5,7-dienoxy]-6-methyl-4-phenylmethoxybenzoic acid?
The IUPAC name of 2-[(4Z,5Z)-4-ethylideneocta-5,7-dienoxy]-6-methyl-4-phenylmethoxybenzoic acid (CID 142024815) is 2-[(4Z,5Z)-4-ethylideneocta-5,7-dienoxy]-6-methyl-4-phenylmethoxybenzoic acid.
What is the SMILES notation for 2-[(4Z,5Z)-4-ethylideneocta-5,7-dienoxy]-6-methyl-4-phenylmethoxybenzoic acid?
The canonical SMILES for 2-[(4Z,5Z)-4-ethylideneocta-5,7-dienoxy]-6-methyl-4-phenylmethoxybenzoic acid is C=C/C=C\C(=C/C)CCCOc1cc(OCc2ccccc2)cc(C)c1C(=O)O.
What is the InChIKey of 2-[(4Z,5Z)-4-ethylideneocta-5,7-dienoxy]-6-methyl-4-phenylmethoxybenzoic acid?
The InChIKey is ZZPSYIUQMPRFSI-OHIOGSDRSA-N. The full InChI is InChI=1S/C25H28O4/c1-4-6-11-20(5-2)14-10-15-28-23-17-22(16-19(3)24(23)25(26)27)29-18-21-12-8-7-9-13-21/h4-9,11-13,16-17H,1,10,14-15,18H2,2-3H3,(H,26,27)/b11-6-,20-5+.
What are the key properties of 2-[(4Z,5Z)-4-ethylideneocta-5,7-dienoxy]-6-methyl-4-phenylmethoxybenzoic acid?
2-[(4Z,5Z)-4-ethylideneocta-5,7-dienoxy]-6-methyl-4-phenylmethoxybenzoic acid has a molecular weight of 392.50 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z,5Z)-4-ethylideneocta-5,7-dienoxy]-6-methyl-4-phenylmethoxybenzoic acid is sourced from PubChem (CID 142024815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).