(2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid

C28H42O3 — CID 10432631

IUPAC(2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid
SMILESCCCCCOc1c(/C(C)=C/C=C/C(C)=C/C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C28H42O3/c1-10-11-12-16-31-26-23(21(3)15-13-14-20(2)17-25(29)30)18-22(27(4,5)6)19-24(26)28(7,8)9/h13-15,17-19H,10-12,16H2,1-9H3,(H,29,30)/b14-13+,20-17+,21-15+
InChIKeyXERPMZZZQCXGKA-JDYIGCTCSA-N
MW426.64 g/mol
LogP7.84
Rot. Bonds9

About (2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid

(2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid (PubChem CID 10432631) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is (2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid
PubChem CID10432631
Molecular FormulaC28H42O3
Molecular Weight426.64 g/mol
Exact Mass426.31
IUPAC Name(2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid
SMILESCCCCCOc1c(/C(C)=C/C=C/C(C)=C/C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C28H42O3/c1-10-11-12-16-31-26-23(21(3)15-13-14-20(2)17-25(29)30)18-22(27(4,5)6)19-24(26)28(7,8)9/h13-15,17-19H,10-12,16H2,1-9H3,(H,29,30)/b14-13+,20-17+,21-15+
InChIKeyXERPMZZZQCXGKA-JDYIGCTCSA-N
XLogP7.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 57.84
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

7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85060850
7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85074545
(2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 24785449
ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate
CID 87625420
(2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 142517714
5-[(1R,2R)-2-(2-butoxy-3,5-ditert-butylphenyl)cyclopropyl]-3-methylpenta-2,4-dienoic acid
CID 91006241
(2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid
CID 59076822
(2E,4E,6Z)-7-(3,5-ditert-butylphenyl)-3-methylnona-2,4,6-trienoic acid
CID 18705081
(E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid
CID 83959280
3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid
CID 173400330
(2-butoxy-3,5-ditert-butylphenyl)boronic acid
CID 22345412
7-(6,8-ditert-butyl-2H-chromen-3-yl)-3-methylocta-2,4,6-trienoic acid
CID 173311581

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid (CID 10432631) is (2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid is CCCCCOc1c(/C(C)=C/C=C/C(C)=C/C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of (2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid?
The InChIKey is XERPMZZZQCXGKA-JDYIGCTCSA-N. The full InChI is InChI=1S/C28H42O3/c1-10-11-12-16-31-26-23(21(3)15-13-14-20(2)17-25(29)30)18-22(27(4,5)6)19-24(26)28(7,8)9/h13-15,17-19H,10-12,16H2,1-9H3,(H,29,30)/b14-13+,20-17+,21-15+.
What are the key properties of (2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid?
(2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid has a molecular weight of 426.64 g/mol, XLogP of 7.84, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 10432631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).