3-[4-[(E)-2,4-dimethyl-6-oxooct-2-enoxy]phenyl]hex-4-ynoic acid

C22H28O4 — CID 143797209

IUPAC3-[4-[(E)-2,4-dimethyl-6-oxooct-2-enoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC/C(C)=C/C(C)CC(=O)CC)cc1
InChIInChI=1S/C22H28O4/c1-5-7-19(14-22(24)25)18-8-10-21(11-9-18)26-15-17(4)12-16(3)13-20(23)6-2/h8-12,16,19H,6,13-15H2,1-4H3,(H,24,25)/b17-12+
InChIKeyWLVSQEAFAQCNDO-SFQUDFHCSA-N
MW356.46 g/mol
LogP4.60
Rot. Bonds10

About 3-[4-[(E)-2,4-dimethyl-6-oxooct-2-enoxy]phenyl]hex-4-ynoic acid

3-[4-[(E)-2,4-dimethyl-6-oxooct-2-enoxy]phenyl]hex-4-ynoic acid (PubChem CID 143797209) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 3-[4-[(E)-2,4-dimethyl-6-oxooct-2-enoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[(E)-2,4-dimethyl-6-oxooct-2-enoxy]phenyl]hex-4-ynoic acid
PubChem CID143797209
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name3-[4-[(E)-2,4-dimethyl-6-oxooct-2-enoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC/C(C)=C/C(C)CC(=O)CC)cc1
InChIInChI=1S/C22H28O4/c1-5-7-19(14-22(24)25)18-8-10-21(11-9-18)26-15-17(4)12-16(3)13-20(23)6-2/h8-12,16,19H,6,13-15H2,1-4H3,(H,24,25)/b17-12+
InChIKeyWLVSQEAFAQCNDO-SFQUDFHCSA-N
XLogP4.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid
CID 138740381
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
(3S)-3-(4-pent-2-ynoxyphenyl)hex-4-ynoic acid
CID 138740515
3-[4-[(E)-hex-2-enoxy]phenyl]hex-4-ynoic acid
CID 139304836
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid
CID 138740408
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
(3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid
CID 138740273
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098
3-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
CID 58031763
3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid
CID 143797218

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2,4-dimethyl-6-oxooct-2-enoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[(E)-2,4-dimethyl-6-oxooct-2-enoxy]phenyl]hex-4-ynoic acid (CID 143797209) is 3-[4-[(E)-2,4-dimethyl-6-oxooct-2-enoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[(E)-2,4-dimethyl-6-oxooct-2-enoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[(E)-2,4-dimethyl-6-oxooct-2-enoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OC/C(C)=C/C(C)CC(=O)CC)cc1.
What is the InChIKey of 3-[4-[(E)-2,4-dimethyl-6-oxooct-2-enoxy]phenyl]hex-4-ynoic acid?
The InChIKey is WLVSQEAFAQCNDO-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H28O4/c1-5-7-19(14-22(24)25)18-8-10-21(11-9-18)26-15-17(4)12-16(3)13-20(23)6-2/h8-12,16,19H,6,13-15H2,1-4H3,(H,24,25)/b17-12+.
What are the key properties of 3-[4-[(E)-2,4-dimethyl-6-oxooct-2-enoxy]phenyl]hex-4-ynoic acid?
3-[4-[(E)-2,4-dimethyl-6-oxooct-2-enoxy]phenyl]hex-4-ynoic acid has a molecular weight of 356.46 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2,4-dimethyl-6-oxooct-2-enoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 143797209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).