6-[3-(4-formylphenyl)prop-2-enoyloxy]hexanoic acid

C16H18O5 — CID 91367976

IUPAC6-[3-(4-formylphenyl)prop-2-enoyloxy]hexanoic acid
SMILESO=Cc1ccc(C=CC(=O)OCCCCCC(=O)O)cc1
InChIInChI=1S/C16H18O5/c17-12-14-7-5-13(6-8-14)9-10-16(20)21-11-3-1-2-4-15(18)19/h5-10,12H,1-4,11H2,(H,18,19)
InChIKeyMCAYUIYQZRFIQL-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.70
Rot. Bonds9

About 6-[3-(4-formylphenyl)prop-2-enoyloxy]hexanoic acid

6-[3-(4-formylphenyl)prop-2-enoyloxy]hexanoic acid (PubChem CID 91367976) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is 6-[3-(4-formylphenyl)prop-2-enoyloxy]hexanoic acid.

Molecular Properties

Compound Name6-[3-(4-formylphenyl)prop-2-enoyloxy]hexanoic acid
PubChem CID91367976
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name6-[3-(4-formylphenyl)prop-2-enoyloxy]hexanoic acid
SMILESO=Cc1ccc(C=CC(=O)OCCCCCC(=O)O)cc1
InChIInChI=1S/C16H18O5/c17-12-14-7-5-13(6-8-14)9-10-16(20)21-11-3-1-2-4-15(18)19/h5-10,12H,1-4,11H2,(H,18,19)
InChIKeyMCAYUIYQZRFIQL-UHFFFAOYSA-N
XLogP2.70
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[3-(4-formylphenyl)prop-2-enoyloxy]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid
CID 90816763
23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid
CID 101364189
7-(4-formylphenoxy)heptanoic acid
CID 169448959
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate
CID 162851659
6-aminohexyl (E)-3-phenylprop-2-enoate;hydrochloride
CID 19066595
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
14-methylpentadecyl 3-phenylprop-2-enoate
CID 141090504
3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
CID 58816851

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-formylphenyl)prop-2-enoyloxy]hexanoic acid?
The IUPAC name of 6-[3-(4-formylphenyl)prop-2-enoyloxy]hexanoic acid (CID 91367976) is 6-[3-(4-formylphenyl)prop-2-enoyloxy]hexanoic acid.
What is the SMILES notation for 6-[3-(4-formylphenyl)prop-2-enoyloxy]hexanoic acid?
The canonical SMILES for 6-[3-(4-formylphenyl)prop-2-enoyloxy]hexanoic acid is O=Cc1ccc(C=CC(=O)OCCCCCC(=O)O)cc1.
What is the InChIKey of 6-[3-(4-formylphenyl)prop-2-enoyloxy]hexanoic acid?
The InChIKey is MCAYUIYQZRFIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c17-12-14-7-5-13(6-8-14)9-10-16(20)21-11-3-1-2-4-15(18)19/h5-10,12H,1-4,11H2,(H,18,19).
What are the key properties of 6-[3-(4-formylphenyl)prop-2-enoyloxy]hexanoic acid?
6-[3-(4-formylphenyl)prop-2-enoyloxy]hexanoic acid has a molecular weight of 290.31 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-formylphenyl)prop-2-enoyloxy]hexanoic acid is sourced from PubChem (CID 91367976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).