(2E,4E,6E)-7-[3-tert-butyl-4-(1-methoxyethoxymethoxy)phenyl]-3-methylocta-2,4,6-trienoate

C23H31O5- — CID 18371149

IUPAC(2E,4E,6E)-7-[3-tert-butyl-4-(1-methoxyethoxymethoxy)phenyl]-3-methylocta-2,4,6-trienoate
SMILESCOC(C)OCOc1ccc(/C(C)=C/C=C/C(C)=C/C(=O)[O-])cc1C(C)(C)C
InChIInChI=1S/C23H32O5/c1-16(13-22(24)25)9-8-10-17(2)19-11-12-21(20(14-19)23(4,5)6)28-15-27-18(3)26-7/h8-14,18H,15H2,1-7H3,(H,24,25)/p-1/b9-8+,16-13+,17-10+
InChIKeyMSTQDNKVKHBCNL-HXGXTQCYSA-M
MW387.50 g/mol
LogP3.99
Rot. Bonds9

About (2E,4E,6E)-7-[3-tert-butyl-4-(1-methoxyethoxymethoxy)phenyl]-3-methylocta-2,4,6-trienoate

(2E,4E,6E)-7-[3-tert-butyl-4-(1-methoxyethoxymethoxy)phenyl]-3-methylocta-2,4,6-trienoate (PubChem CID 18371149) has the molecular formula C23H31O5- and a molecular weight of 387.50 g/mol. Its IUPAC name is (2E,4E,6E)-7-[3-tert-butyl-4-(1-methoxyethoxymethoxy)phenyl]-3-methylocta-2,4,6-trienoate.

Molecular Properties

Compound Name(2E,4E,6E)-7-[3-tert-butyl-4-(1-methoxyethoxymethoxy)phenyl]-3-methylocta-2,4,6-trienoate
PubChem CID18371149
Molecular FormulaC23H31O5-
Molecular Weight387.50 g/mol
Exact Mass387.22
IUPAC Name(2E,4E,6E)-7-[3-tert-butyl-4-(1-methoxyethoxymethoxy)phenyl]-3-methylocta-2,4,6-trienoate
SMILESCOC(C)OCOc1ccc(/C(C)=C/C=C/C(C)=C/C(=O)[O-])cc1C(C)(C)C
InChIInChI=1S/C23H32O5/c1-16(13-22(24)25)9-8-10-17(2)19-11-12-21(20(14-19)23(4,5)6)28-15-27-18(3)26-7/h8-14,18H,15H2,1-7H3,(H,24,25)/p-1/b9-8+,16-13+,17-10+
InChIKeyMSTQDNKVKHBCNL-HXGXTQCYSA-M
XLogP3.99
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6E)-7-[3-tert-butyl-4-(1-methoxyethoxymethoxy)phenyl]-3-methylocta-2,4,6-trienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 24785449
(2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid
CID 59076822
2,4-ditert-butyl-1-[2-(1-methoxyethoxy)ethoxy]benzene
CID 20728990
1,3-ditert-butyl-2-methoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene
CID 143583906
(E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid
CID 82049439
1,3-ditert-butyl-2-ethoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene
CID 59926362
(2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 142517714
ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate
CID 87625420
methyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate
CID 59571490
(2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 10432631
7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85074545
1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione
CID 94693468

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-[3-tert-butyl-4-(1-methoxyethoxymethoxy)phenyl]-3-methylocta-2,4,6-trienoate?
The IUPAC name of (2E,4E,6E)-7-[3-tert-butyl-4-(1-methoxyethoxymethoxy)phenyl]-3-methylocta-2,4,6-trienoate (CID 18371149) is (2E,4E,6E)-7-[3-tert-butyl-4-(1-methoxyethoxymethoxy)phenyl]-3-methylocta-2,4,6-trienoate.
What is the SMILES notation for (2E,4E,6E)-7-[3-tert-butyl-4-(1-methoxyethoxymethoxy)phenyl]-3-methylocta-2,4,6-trienoate?
The canonical SMILES for (2E,4E,6E)-7-[3-tert-butyl-4-(1-methoxyethoxymethoxy)phenyl]-3-methylocta-2,4,6-trienoate is COC(C)OCOc1ccc(/C(C)=C/C=C/C(C)=C/C(=O)[O-])cc1C(C)(C)C.
What is the InChIKey of (2E,4E,6E)-7-[3-tert-butyl-4-(1-methoxyethoxymethoxy)phenyl]-3-methylocta-2,4,6-trienoate?
The InChIKey is MSTQDNKVKHBCNL-HXGXTQCYSA-M. The full InChI is InChI=1S/C23H32O5/c1-16(13-22(24)25)9-8-10-17(2)19-11-12-21(20(14-19)23(4,5)6)28-15-27-18(3)26-7/h8-14,18H,15H2,1-7H3,(H,24,25)/p-1/b9-8+,16-13+,17-10+.
What are the key properties of (2E,4E,6E)-7-[3-tert-butyl-4-(1-methoxyethoxymethoxy)phenyl]-3-methylocta-2,4,6-trienoate?
(2E,4E,6E)-7-[3-tert-butyl-4-(1-methoxyethoxymethoxy)phenyl]-3-methylocta-2,4,6-trienoate has a molecular weight of 387.50 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-[3-tert-butyl-4-(1-methoxyethoxymethoxy)phenyl]-3-methylocta-2,4,6-trienoate is sourced from PubChem (CID 18371149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).