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

C31H48O3 — CID 85060850

IUPAC7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid
SMILESCCCCCCCCOc1c(C(C)=CC=CC(C)=CC(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C31H48O3/c1-10-11-12-13-14-15-19-34-29-26(24(3)18-16-17-23(2)20-28(32)33)21-25(30(4,5)6)22-27(29)31(7,8)9/h16-18,20-22H,10-15,19H2,1-9H3,(H,32,33)
InChIKeyNUVXRFXEJGJZIJ-UHFFFAOYSA-N
MW468.72 g/mol
LogP9.01
Rot. Bonds12

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

7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid (PubChem CID 85060850) has the molecular formula C31H48O3 and a molecular weight of 468.72 g/mol. Its IUPAC name is 7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid
PubChem CID85060850
Molecular FormulaC31H48O3
Molecular Weight468.72 g/mol
Exact Mass468.36
IUPAC Name7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid
SMILESCCCCCCCCOc1c(C(C)=CC=CC(C)=CC(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C31H48O3/c1-10-11-12-13-14-15-19-34-29-26(24(3)18-16-17-23(2)20-28(32)33)21-25(30(4,5)6)22-27(29)31(7,8)9/h16-18,20-22H,10-15,19H2,1-9H3,(H,32,33)
InChIKeyNUVXRFXEJGJZIJ-UHFFFAOYSA-N
XLogP9.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 59.01
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
(2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 24785449
7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85074545
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
3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid
CID 173400330
(2E,4E,6Z)-7-(3,5-ditert-butylphenyl)-3-methylnona-2,4,6-trienoic acid
CID 18705081
(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienal
CID 142245881
(E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid
CID 83959280
(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enal;(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enenitrile;(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid;2-hexoxy-1-[(2Z,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)benzene;(E)-3-methylpent-3-enal
CID 162218547

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of 7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid (CID 85060850) is 7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for 7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for 7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid is CCCCCCCCOc1c(C(C)=CC=CC(C)=CC(=O)O)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid?
The InChIKey is NUVXRFXEJGJZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O3/c1-10-11-12-13-14-15-19-34-29-26(24(3)18-16-17-23(2)20-28(32)33)21-25(30(4,5)6)22-27(29)31(7,8)9/h16-18,20-22H,10-15,19H2,1-9H3,(H,32,33).
What are the key properties of 7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid?
7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid has a molecular weight of 468.72 g/mol, XLogP of 9.01, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 85060850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).