(E)-2-methyl-3-(1-phenoxyethoxy)pent-2-enoic acid

C14H18O4 — CID 66602393

IUPAC(E)-2-methyl-3-(1-phenoxyethoxy)pent-2-enoic acid
SMILESCC/C(OC(C)Oc1ccccc1)=C(/C)C(=O)O
InChIInChI=1S/C14H18O4/c1-4-13(10(2)14(15)16)18-11(3)17-12-8-6-5-7-9-12/h5-9,11H,4H2,1-3H3,(H,15,16)/b13-10+
InChIKeyPWAYEMNBZQIGAV-JLHYYAGUSA-N
MW250.29 g/mol
LogP3.20
Rot. Bonds6

About (E)-2-methyl-3-(1-phenoxyethoxy)pent-2-enoic acid

(E)-2-methyl-3-(1-phenoxyethoxy)pent-2-enoic acid (PubChem CID 66602393) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (E)-2-methyl-3-(1-phenoxyethoxy)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(1-phenoxyethoxy)pent-2-enoic acid
PubChem CID66602393
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(E)-2-methyl-3-(1-phenoxyethoxy)pent-2-enoic acid
SMILESCC/C(OC(C)Oc1ccccc1)=C(/C)C(=O)O
InChIInChI=1S/C14H18O4/c1-4-13(10(2)14(15)16)18-11(3)17-12-8-6-5-7-9-12/h5-9,11H,4H2,1-3H3,(H,15,16)/b13-10+
InChIKeyPWAYEMNBZQIGAV-JLHYYAGUSA-N
XLogP3.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

ethyl 1-phenoxyethyl carbonate
CID 173360681
1-phenoxyethoxycarbonyloxy 1-phenoxyethyl carbonate
CID 88732415
1-ethoxyethyl prop-2-enoate;1-phenoxyethyl prop-2-enoate
CID 20550277
1-phenoxyethyl 2-(2-methylprop-2-enoxymethyl)prop-2-enoate
CID 176718300
1-(1-phenoxyethylperoxy)ethoxybenzene
CID 175523991
1-methoxyethoxybenzene
CID 18188895
2-methylprop-2-enoic acid;1-phenoxyethanol
CID 67581727
1-(4-phenylphenoxy)ethyl 2-methylprop-2-enoate
CID 19828999
2-methylidene-3-phenoxybutanoic acid
CID 21464511
O-(1-phenoxyethyl) 2,3-dihydroxypropanethioate
CID 19756007
1-phenoxybutyl propanoate
CID 139884705
3-methyl-2-phenoxypentanamide
CID 173059765

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(1-phenoxyethoxy)pent-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-(1-phenoxyethoxy)pent-2-enoic acid (CID 66602393) is (E)-2-methyl-3-(1-phenoxyethoxy)pent-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-(1-phenoxyethoxy)pent-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-(1-phenoxyethoxy)pent-2-enoic acid is CC/C(OC(C)Oc1ccccc1)=C(/C)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-(1-phenoxyethoxy)pent-2-enoic acid?
The InChIKey is PWAYEMNBZQIGAV-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-13(10(2)14(15)16)18-11(3)17-12-8-6-5-7-9-12/h5-9,11H,4H2,1-3H3,(H,15,16)/b13-10+.
What are the key properties of (E)-2-methyl-3-(1-phenoxyethoxy)pent-2-enoic acid?
(E)-2-methyl-3-(1-phenoxyethoxy)pent-2-enoic acid has a molecular weight of 250.29 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(1-phenoxyethoxy)pent-2-enoic acid is sourced from PubChem (CID 66602393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).