3-[4-[(Z)-3-methoxy-5-methyl-4-(methylideneamino)hex-3-en-2-yl]oxy-2-methylphenyl]propanoic acid

C19H27NO4 — CID 142277169

IUPAC3-[4-[(Z)-3-methoxy-5-methyl-4-(methylideneamino)hex-3-en-2-yl]oxy-2-methylphenyl]propanoic acid
SMILESC=N/C(=C(\OC)C(C)Oc1ccc(CCC(=O)O)c(C)c1)C(C)C
InChIInChI=1S/C19H27NO4/c1-12(2)18(20-5)19(23-6)14(4)24-16-9-7-15(13(3)11-16)8-10-17(21)22/h7,9,11-12,14H,5,8,10H2,1-4,6H3,(H,21,22)/b19-18-
InChIKeyGJWBLYVQXLVWJQ-HNENSFHCSA-N
MW333.43 g/mol
LogP3.99
Rot. Bonds9

About 3-[4-[(Z)-3-methoxy-5-methyl-4-(methylideneamino)hex-3-en-2-yl]oxy-2-methylphenyl]propanoic acid

3-[4-[(Z)-3-methoxy-5-methyl-4-(methylideneamino)hex-3-en-2-yl]oxy-2-methylphenyl]propanoic acid (PubChem CID 142277169) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-[4-[(Z)-3-methoxy-5-methyl-4-(methylideneamino)hex-3-en-2-yl]oxy-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(Z)-3-methoxy-5-methyl-4-(methylideneamino)hex-3-en-2-yl]oxy-2-methylphenyl]propanoic acid
PubChem CID142277169
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name3-[4-[(Z)-3-methoxy-5-methyl-4-(methylideneamino)hex-3-en-2-yl]oxy-2-methylphenyl]propanoic acid
SMILESC=N/C(=C(\OC)C(C)Oc1ccc(CCC(=O)O)c(C)c1)C(C)C
InChIInChI=1S/C19H27NO4/c1-12(2)18(20-5)19(23-6)14(4)24-16-9-7-15(13(3)11-16)8-10-17(21)22/h7,9,11-12,14H,5,8,10H2,1-4,6H3,(H,21,22)/b19-18-
InChIKeyGJWBLYVQXLVWJQ-HNENSFHCSA-N
XLogP3.99
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
2-(2-methyl-4-propan-2-yloxyphenyl)acetic acid
CID 82264574
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839
3-(2-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 82265548
3-[2-(1-fluoroethyl)-4-methylphenyl]propanoic acid
CID 166657511
3-[2-ethyl-4-(2-methylpropoxy)phenyl]propanoic acid
CID 82551979
3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid
CID 10127507
methyl 3-[4-[(3S)-3-hydroxypentoxy]-2-methylphenyl]propanoate
CID 58753636
methyl 3-[4-(3-hydroxypentoxy)-2-methylphenyl]propanoate
CID 58753810
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
methyl 3-(2-methyl-4-propoxyphenyl)propanoate
CID 82553676

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-3-methoxy-5-methyl-4-(methylideneamino)hex-3-en-2-yl]oxy-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(Z)-3-methoxy-5-methyl-4-(methylideneamino)hex-3-en-2-yl]oxy-2-methylphenyl]propanoic acid (CID 142277169) is 3-[4-[(Z)-3-methoxy-5-methyl-4-(methylideneamino)hex-3-en-2-yl]oxy-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(Z)-3-methoxy-5-methyl-4-(methylideneamino)hex-3-en-2-yl]oxy-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(Z)-3-methoxy-5-methyl-4-(methylideneamino)hex-3-en-2-yl]oxy-2-methylphenyl]propanoic acid is C=N/C(=C(\OC)C(C)Oc1ccc(CCC(=O)O)c(C)c1)C(C)C.
What is the InChIKey of 3-[4-[(Z)-3-methoxy-5-methyl-4-(methylideneamino)hex-3-en-2-yl]oxy-2-methylphenyl]propanoic acid?
The InChIKey is GJWBLYVQXLVWJQ-HNENSFHCSA-N. The full InChI is InChI=1S/C19H27NO4/c1-12(2)18(20-5)19(23-6)14(4)24-16-9-7-15(13(3)11-16)8-10-17(21)22/h7,9,11-12,14H,5,8,10H2,1-4,6H3,(H,21,22)/b19-18-.
What are the key properties of 3-[4-[(Z)-3-methoxy-5-methyl-4-(methylideneamino)hex-3-en-2-yl]oxy-2-methylphenyl]propanoic acid?
3-[4-[(Z)-3-methoxy-5-methyl-4-(methylideneamino)hex-3-en-2-yl]oxy-2-methylphenyl]propanoic acid has a molecular weight of 333.43 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-3-methoxy-5-methyl-4-(methylideneamino)hex-3-en-2-yl]oxy-2-methylphenyl]propanoic acid is sourced from PubChem (CID 142277169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).