methane;4-(prop-2-enoyloxymethoxy)benzoic acid

C13H18O5 — CID 158280789

IUPACmethane;4-(prop-2-enoyloxymethoxy)benzoic acid
SMILESC.C.C=CC(=O)OCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H10O5.2CH4/c1-2-10(12)16-7-15-9-5-3-8(4-6-9)11(13)14;;/h2-6H,1,7H2,(H,13,14);2*1H4
InChIKeyGKEKMCIPPYNWCV-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.72
Rot. Bonds5

About methane;4-(prop-2-enoyloxymethoxy)benzoic acid

methane;4-(prop-2-enoyloxymethoxy)benzoic acid (PubChem CID 158280789) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methane;4-(prop-2-enoyloxymethoxy)benzoic acid.

Molecular Properties

Compound Namemethane;4-(prop-2-enoyloxymethoxy)benzoic acid
PubChem CID158280789
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethane;4-(prop-2-enoyloxymethoxy)benzoic acid
SMILESC.C.C=CC(=O)OCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H10O5.2CH4/c1-2-10(12)16-7-15-9-5-3-8(4-6-9)11(13)14;;/h2-6H,1,7H2,(H,13,14);2*1H4
InChIKeyGKEKMCIPPYNWCV-UHFFFAOYSA-N
XLogP2.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-(2-hydroxy-2-methylpropanoyl)phenoxy]methyl prop-2-enoate
CID 155152868
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate
CID 157445975
[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate
CID 129081661
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 54225786
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
[4-(4-ethoxyphenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118151218
[4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59702743
[4-[4-(methoxymethoxy)phenyl]phenoxy]methyl prop-2-enoate
CID 59281810
[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380
[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59747419

Frequently Asked Questions

What is the IUPAC name of methane;4-(prop-2-enoyloxymethoxy)benzoic acid?
The IUPAC name of methane;4-(prop-2-enoyloxymethoxy)benzoic acid (CID 158280789) is methane;4-(prop-2-enoyloxymethoxy)benzoic acid.
What is the SMILES notation for methane;4-(prop-2-enoyloxymethoxy)benzoic acid?
The canonical SMILES for methane;4-(prop-2-enoyloxymethoxy)benzoic acid is C.C.C=CC(=O)OCOc1ccc(C(=O)O)cc1.
What is the InChIKey of methane;4-(prop-2-enoyloxymethoxy)benzoic acid?
The InChIKey is GKEKMCIPPYNWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5.2CH4/c1-2-10(12)16-7-15-9-5-3-8(4-6-9)11(13)14;;/h2-6H,1,7H2,(H,13,14);2*1H4.
What are the key properties of methane;4-(prop-2-enoyloxymethoxy)benzoic acid?
methane;4-(prop-2-enoyloxymethoxy)benzoic acid has a molecular weight of 254.28 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-(prop-2-enoyloxymethoxy)benzoic acid is sourced from PubChem (CID 158280789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).