4-ethenylphenol;1-ethenyl-4-(1-propan-2-yloxyethoxy)benzene;(1-ethylcyclopentyl) prop-2-enoate

C31H42O5 — CID 175504080

IUPAC4-ethenylphenol;1-ethenyl-4-(1-propan-2-yloxyethoxy)benzene;(1-ethylcyclopentyl) prop-2-enoate
SMILESC=CC(=O)OC1(CC)CCCC1.C=Cc1ccc(O)cc1.C=Cc1ccc(OC(C)OC(C)C)cc1
InChIInChI=1S/C13H18O2.C10H16O2.C8H8O/c1-5-12-6-8-13(9-7-12)15-11(4)14-10(2)3;1-3-9(11)12-10(4-2)7-5-6-8-10;1-2-7-3-5-8(9)6-4-7/h5-11H,1H2,2-4H3;3H,1,4-8H2,2H3;2-6,9H,1H2
InChIKeyWWNPUZWCTUXIBU-UHFFFAOYSA-N
MW494.67 g/mol
LogP7.95
Rot. Bonds9

About 4-ethenylphenol;1-ethenyl-4-(1-propan-2-yloxyethoxy)benzene;(1-ethylcyclopentyl) prop-2-enoate

4-ethenylphenol;1-ethenyl-4-(1-propan-2-yloxyethoxy)benzene;(1-ethylcyclopentyl) prop-2-enoate (PubChem CID 175504080) has the molecular formula C31H42O5 and a molecular weight of 494.67 g/mol. Its IUPAC name is 4-ethenylphenol;1-ethenyl-4-(1-propan-2-yloxyethoxy)benzene;(1-ethylcyclopentyl) prop-2-enoate.

Molecular Properties

Compound Name4-ethenylphenol;1-ethenyl-4-(1-propan-2-yloxyethoxy)benzene;(1-ethylcyclopentyl) prop-2-enoate
PubChem CID175504080
Molecular FormulaC31H42O5
Molecular Weight494.67 g/mol
Exact Mass494.30
IUPAC Name4-ethenylphenol;1-ethenyl-4-(1-propan-2-yloxyethoxy)benzene;(1-ethylcyclopentyl) prop-2-enoate
SMILESC=CC(=O)OC1(CC)CCCC1.C=Cc1ccc(O)cc1.C=Cc1ccc(OC(C)OC(C)C)cc1
InChIInChI=1S/C13H18O2.C10H16O2.C8H8O/c1-5-12-6-8-13(9-7-12)15-11(4)14-10(2)3;1-3-9(11)12-10(4-2)7-5-6-8-10;1-2-7-3-5-8(9)6-4-7/h5-11H,1H2,2-4H3;3H,1,4-8H2,2H3;2-6,9H,1H2
InChIKeyWWNPUZWCTUXIBU-UHFFFAOYSA-N
XLogP7.95
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-ethenylphenol;1-ethenyl-4-(1-propan-2-yloxyethoxy)benzene;(1-ethylcyclopentyl) prop-2-enoate?
The IUPAC name of 4-ethenylphenol;1-ethenyl-4-(1-propan-2-yloxyethoxy)benzene;(1-ethylcyclopentyl) prop-2-enoate (CID 175504080) is 4-ethenylphenol;1-ethenyl-4-(1-propan-2-yloxyethoxy)benzene;(1-ethylcyclopentyl) prop-2-enoate.
What is the SMILES notation for 4-ethenylphenol;1-ethenyl-4-(1-propan-2-yloxyethoxy)benzene;(1-ethylcyclopentyl) prop-2-enoate?
The canonical SMILES for 4-ethenylphenol;1-ethenyl-4-(1-propan-2-yloxyethoxy)benzene;(1-ethylcyclopentyl) prop-2-enoate is C=CC(=O)OC1(CC)CCCC1.C=Cc1ccc(O)cc1.C=Cc1ccc(OC(C)OC(C)C)cc1.
What is the InChIKey of 4-ethenylphenol;1-ethenyl-4-(1-propan-2-yloxyethoxy)benzene;(1-ethylcyclopentyl) prop-2-enoate?
The InChIKey is WWNPUZWCTUXIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C10H16O2.C8H8O/c1-5-12-6-8-13(9-7-12)15-11(4)14-10(2)3;1-3-9(11)12-10(4-2)7-5-6-8-10;1-2-7-3-5-8(9)6-4-7/h5-11H,1H2,2-4H3;3H,1,4-8H2,2H3;2-6,9H,1H2.
What are the key properties of 4-ethenylphenol;1-ethenyl-4-(1-propan-2-yloxyethoxy)benzene;(1-ethylcyclopentyl) prop-2-enoate?
4-ethenylphenol;1-ethenyl-4-(1-propan-2-yloxyethoxy)benzene;(1-ethylcyclopentyl) prop-2-enoate has a molecular weight of 494.67 g/mol, XLogP of 7.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylphenol;1-ethenyl-4-(1-propan-2-yloxyethoxy)benzene;(1-ethylcyclopentyl) prop-2-enoate is sourced from PubChem (CID 175504080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).