(2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid

C23H32O3 — CID 10926384

IUPAC(2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid
SMILESCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C23H32O3/c1-8-26-23-20(16(4)5)13-19(15(2)3)14-21(23)18(7)11-9-10-17(6)12-22(24)25/h9-16H,8H2,1-7H3,(H,24,25)/b10-9+,17-12+,18-11-
InChIKeyHQROCOFWMCGIQB-IXGCMVFISA-N
MW356.51 g/mol
LogP6.32
Rot. Bonds8

About (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid

(2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid (PubChem CID 10926384) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid
PubChem CID10926384
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid
SMILESCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C23H32O3/c1-8-26-23-20(16(4)5)13-19(15(2)3)14-21(23)18(7)11-9-10-17(6)12-22(24)25/h9-16H,8H2,1-7H3,(H,24,25)/b10-9+,17-12+,18-11-
InChIKeyHQROCOFWMCGIQB-IXGCMVFISA-N
XLogP6.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-tert-Butyl-6-(3-tert-butyl-2-hydroxy-5-methylbenzyl)-4-methylphenyl acrylate
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(2,4-Bis(1,1-dimethylpropyl)phenoxy)acetic acid
CID 83411
4-Ethoxycinnamic Acid
CID 704218
9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid
CID 41317
2H-1-Benzopyran-2-one, 8-(1,1-dimethylethyl)-4,6-dimethyl-
CID 28818
Antioxidant GS
CID 10907737

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid (CID 10926384) is (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid is CCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C.
What is the InChIKey of (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid?
The InChIKey is HQROCOFWMCGIQB-IXGCMVFISA-N. The full InChI is InChI=1S/C23H32O3/c1-8-26-23-20(16(4)5)13-19(15(2)3)14-21(23)18(7)11-9-10-17(6)12-22(24)25/h9-16H,8H2,1-7H3,(H,24,25)/b10-9+,17-12+,18-11-.
What are the key properties of (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid?
(2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid has a molecular weight of 356.51 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 10926384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).