methyl (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoate

C18H26O3 — CID 44605344

IUPACmethyl (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoate
SMILESCCCCCC(O)c1cc(C)ccc1/C=C/CC(=O)OC
InChIInChI=1S/C18H26O3/c1-4-5-6-9-17(19)16-13-14(2)11-12-15(16)8-7-10-18(20)21-3/h7-8,11-13,17,19H,4-6,9-10H2,1-3H3/b8-7+
InChIKeyQADIYGJPGSEGOB-BQYQJAHWSA-N
MW290.40 g/mol
LogP4.19
Rot. Bonds8

About methyl (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoate

methyl (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoate (PubChem CID 44605344) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is methyl (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoate
PubChem CID44605344
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Namemethyl (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoate
SMILESCCCCCC(O)c1cc(C)ccc1/C=C/CC(=O)OC
InChIInChI=1S/C18H26O3/c1-4-5-6-9-17(19)16-13-14(2)11-12-15(16)8-7-10-18(20)21-3/h7-8,11-13,17,19H,4-6,9-10H2,1-3H3/b8-7+
InChIKeyQADIYGJPGSEGOB-BQYQJAHWSA-N
XLogP4.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoic acid
CID 44605342
methyl 5-(2-ethoxy-5-methylphenyl)-5-hydroxypentanoate
CID 82347110
1-(2-methoxy-5-methylphenyl)decan-1-ol
CID 65427724
2-[(1R)-1-hydroxyundecyl]-4-methylphenol
CID 98151788
ethyl 4-(2,5-dimethylphenyl)but-3-enoate
CID 170795675
1-(2-fluoro-5-methylphenyl)undecan-1-ol
CID 115789089
1-(2-methoxy-5-methylphenyl)pentan-1-ol
CID 61080930
ethyl 4-(2-amino-4-methylphenyl)but-3-enoate
CID 170795846
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
CID 170795653
methyl 4-(5-formyl-2-methylphenyl)but-3-enoate
CID 170500810
methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)butanoate
CID 82347001
4-[2-[(3R)-3-hydroxyhex-1-enyl]-4-methylphenyl]but-3-enamide
CID 162918143

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoate?
The IUPAC name of methyl (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoate (CID 44605344) is methyl (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoate.
What is the SMILES notation for methyl (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoate?
The canonical SMILES for methyl (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoate is CCCCCC(O)c1cc(C)ccc1/C=C/CC(=O)OC.
What is the InChIKey of methyl (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoate?
The InChIKey is QADIYGJPGSEGOB-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H26O3/c1-4-5-6-9-17(19)16-13-14(2)11-12-15(16)8-7-10-18(20)21-3/h7-8,11-13,17,19H,4-6,9-10H2,1-3H3/b8-7+.
What are the key properties of methyl (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoate?
methyl (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoate has a molecular weight of 290.40 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoate is sourced from PubChem (CID 44605344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).