7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid

C25H36O3 — CID 85074545

IUPAC7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid
SMILESCCCCOc1c(C(C)=CC=CC(C)=CC(=O)O)cc(CC)cc1C(C)(C)C
InChIInChI=1S/C25H36O3/c1-8-10-14-28-24-21(16-20(9-2)17-22(24)25(5,6)7)19(4)13-11-12-18(3)15-23(26)27/h11-13,15-17H,8-10,14H2,1-7H3,(H,26,27)
InChIKeyPISOSSPAUPPJKS-UHFFFAOYSA-N
MW384.56 g/mol
LogP6.72
Rot. Bonds9

About 7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid

7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid (PubChem CID 85074545) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is 7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid
PubChem CID85074545
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid
SMILESCCCCOc1c(C(C)=CC=CC(C)=CC(=O)O)cc(CC)cc1C(C)(C)C
InChIInChI=1S/C25H36O3/c1-8-10-14-28-24-21(16-20(9-2)17-22(24)25(5,6)7)19(4)13-11-12-18(3)15-23(26)27/h11-13,15-17H,8-10,14H2,1-7H3,(H,26,27)
InChIKeyPISOSSPAUPPJKS-UHFFFAOYSA-N
XLogP6.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 10432631
7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85060850
(2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 24785449
(2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 142517714
(2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid
CID 59076822
ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate
CID 87625420
5-[(1R,2R)-2-(2-butoxy-3,5-ditert-butylphenyl)cyclopropyl]-3-methylpenta-2,4-dienoic acid
CID 91006241
(E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid
CID 83959280
5-[3-(3-tert-butyl-5-pentyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid
CID 85041395
4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid
CID 77005489
1,3-ditert-butyl-2-ethoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene
CID 59926362
4-(2-bromo-6-tert-butyl-4-ethylphenoxy)butanoic acid
CID 20984887

Frequently Asked Questions

What is the IUPAC name of 7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of 7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid (CID 85074545) is 7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for 7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for 7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid is CCCCOc1c(C(C)=CC=CC(C)=CC(=O)O)cc(CC)cc1C(C)(C)C.
What is the InChIKey of 7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid?
The InChIKey is PISOSSPAUPPJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O3/c1-8-10-14-28-24-21(16-20(9-2)17-22(24)25(5,6)7)19(4)13-11-12-18(3)15-23(26)27/h11-13,15-17H,8-10,14H2,1-7H3,(H,26,27).
What are the key properties of 7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid?
7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid has a molecular weight of 384.56 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 85074545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).