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

C22H30O3 — CID 10936808

IUPAC(2E,4E,6Z)-7-[2-methoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid
SMILESCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C22H30O3/c1-14(2)18-12-19(15(3)4)22(25-7)20(13-18)17(6)10-8-9-16(5)11-21(23)24/h8-15H,1-7H3,(H,23,24)/b9-8+,16-11+,17-10-
InChIKeyLPWCYKDBURUOIZ-HNBVHFCESA-N
MW342.48 g/mol
LogP5.93
Rot. Bonds7

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

(2E,4E,6Z)-7-[2-methoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid (PubChem CID 10936808) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (2E,4E,6Z)-7-[2-methoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6Z)-7-[2-methoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid
PubChem CID10936808
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(2E,4E,6Z)-7-[2-methoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid
SMILESCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C22H30O3/c1-14(2)18-12-19(15(3)4)22(25-7)20(13-18)17(6)10-8-9-16(5)11-21(23)24/h8-15H,1-7H3,(H,23,24)/b9-8+,16-11+,17-10-
InChIKeyLPWCYKDBURUOIZ-HNBVHFCESA-N
XLogP5.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.93
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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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-7-[2-methoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6Z)-7-[2-methoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid (CID 10936808) is (2E,4E,6Z)-7-[2-methoxy-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-methoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6Z)-7-[2-methoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid is COc1c(/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-methoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid?
The InChIKey is LPWCYKDBURUOIZ-HNBVHFCESA-N. The full InChI is InChI=1S/C22H30O3/c1-14(2)18-12-19(15(3)4)22(25-7)20(13-18)17(6)10-8-9-16(5)11-21(23)24/h8-15H,1-7H3,(H,23,24)/b9-8+,16-11+,17-10-.
What are the key properties of (2E,4E,6Z)-7-[2-methoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid?
(2E,4E,6Z)-7-[2-methoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid has a molecular weight of 342.48 g/mol, XLogP of 5.93, 7 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-methoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 10936808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).