3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid

C16H18O8 — CID 141296791

IUPAC3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C16H18O8/c1-3-14(17)22-8-4-5-9-23-16(20)24-12-7-6-11(15(18)19)10-13(12)21-2/h3,6-7,10H,1,4-5,8-9H2,2H3,(H,18,19)
InChIKeyQFEMWQWSJXNFBP-UHFFFAOYSA-N
MW338.31 g/mol
LogP2.42
Rot. Bonds9

About 3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid

3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid (PubChem CID 141296791) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is 3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
PubChem CID141296791
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Name3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C16H18O8/c1-3-14(17)22-8-4-5-9-23-16(20)24-12-7-6-11(15(18)19)10-13(12)21-2/h3,6-7,10H,1,4-5,8-9H2,2H3,(H,18,19)
InChIKeyQFEMWQWSJXNFBP-UHFFFAOYSA-N
XLogP2.42
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
ethane;4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoic acid
CID 145123564
3-[4-[3-carboxy-2-methyl-6-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-3-methoxyphenyl]-2-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
CID 89253382
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
2-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoic acid
CID 67241258
3-(3,4-dimethoxyphenyl)propyl prop-2-enoate
CID 67718834
3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid
CID 90240498
4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid
CID 70364014
[(3R,3aR,6R,6aR)-6-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 89106426

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid?
The IUPAC name of 3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid (CID 141296791) is 3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid.
What is the SMILES notation for 3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid?
The canonical SMILES for 3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid is C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)O)cc1OC.
What is the InChIKey of 3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid?
The InChIKey is QFEMWQWSJXNFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O8/c1-3-14(17)22-8-4-5-9-23-16(20)24-12-7-6-11(15(18)19)10-13(12)21-2/h3,6-7,10H,1,4-5,8-9H2,2H3,(H,18,19).
What are the key properties of 3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid?
3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid has a molecular weight of 338.31 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid is sourced from PubChem (CID 141296791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).