2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate

C28H36O6 — CID 162017685

IUPAC2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate
SMILESCCCCCCCCOC(=O)C(=Cc1ccccc1)OC.COC(=Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H26O3.C10H10O3/c1-3-4-5-6-7-11-14-21-18(19)17(20-2)15-16-12-9-8-10-13-16;1-13-9(10(11)12)7-8-5-3-2-4-6-8/h8-10,12-13,15H,3-7,11,14H2,1-2H3;2-7H,1H3,(H,11,12)
InChIKeyYUIFLPUCUQIUND-UHFFFAOYSA-N
MW468.59 g/mol
LogP6.34
Rot. Bonds13

About 2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate

2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate (PubChem CID 162017685) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate
PubChem CID162017685
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate
SMILESCCCCCCCCOC(=O)C(=Cc1ccccc1)OC.COC(=Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H26O3.C10H10O3/c1-3-4-5-6-7-11-14-21-18(19)17(20-2)15-16-12-9-8-10-13-16;1-13-9(10(11)12)7-8-5-3-2-4-6-8/h8-10,12-13,15H,3-7,11,14H2,1-2H3;2-7H,1H3,(H,11,12)
InChIKeyYUIFLPUCUQIUND-UHFFFAOYSA-N
XLogP6.34
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

decyl 2-methoxy-3-phenylprop-2-enoate
CID 164571010
zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)
CID 158496796
2-methoxyethyl 2-methoxy-3-phenylprop-2-enoate
CID 150649669
hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254
pentyl 2-hydroxy-3-phenylprop-2-enoate
CID 139668061
2-methoxy-3-phenylprop-2-enoic acid
CID 7021154
ethyl (E)-2-butoxy-3-phenylprop-2-enoate
CID 70582415
europium;tris(2-methoxy-3-phenylprop-2-enoic acid)
CID 169448208
CID 159805914
CID 159805914
3-pentoxy-1,4-diphenylbuta-1,3-dien-2-ol
CID 87853239
2-methoxy-N-octyl-3-phenylprop-2-enamide
CID 69178102
methyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate
CID 140781645

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate?
The IUPAC name of 2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate (CID 162017685) is 2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate.
What is the SMILES notation for 2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate?
The canonical SMILES for 2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate is CCCCCCCCOC(=O)C(=Cc1ccccc1)OC.COC(=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate?
The InChIKey is YUIFLPUCUQIUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3.C10H10O3/c1-3-4-5-6-7-11-14-21-18(19)17(20-2)15-16-12-9-8-10-13-16;1-13-9(10(11)12)7-8-5-3-2-4-6-8/h8-10,12-13,15H,3-7,11,14H2,1-2H3;2-7H,1H3,(H,11,12).
What are the key properties of 2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate?
2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate has a molecular weight of 468.59 g/mol, XLogP of 6.34, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate is sourced from PubChem (CID 162017685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).