[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] prop-2-enoate

C26H30O3 — CID 59482876

IUPAC[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC(CC)(CC)CCOC(C)c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C26H30O3/c1-5-25(27)29-26(6-2,7-3)16-17-28-19(4)21-14-15-24-22(18-21)13-12-20-10-8-9-11-23(20)24/h5,8-15,18-19H,1,6-7,16-17H2,2-4H3
InChIKeyABHPOIJRELECPX-UHFFFAOYSA-N
MW390.52 g/mol
LogP6.75
Rot. Bonds9

About [3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] prop-2-enoate

[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] prop-2-enoate (PubChem CID 59482876) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is [3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] prop-2-enoate
PubChem CID59482876
Molecular FormulaC26H30O3
Molecular Weight390.52 g/mol
Exact Mass390.22
IUPAC Name[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC(CC)(CC)CCOC(C)c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C26H30O3/c1-5-25(27)29-26(6-2,7-3)16-17-28-19(4)21-14-15-24-22(18-21)13-12-20-10-8-9-11-23(20)24/h5,8-15,18-19H,1,6-7,16-17H2,2-4H3
InChIKeyABHPOIJRELECPX-UHFFFAOYSA-N
XLogP6.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] prop-2-enoate?
The IUPAC name of [3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] prop-2-enoate (CID 59482876) is [3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] prop-2-enoate.
What is the SMILES notation for [3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] prop-2-enoate?
The canonical SMILES for [3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] prop-2-enoate is C=CC(=O)OC(CC)(CC)CCOC(C)c1ccc2c(ccc3ccccc32)c1.
What is the InChIKey of [3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] prop-2-enoate?
The InChIKey is ABHPOIJRELECPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O3/c1-5-25(27)29-26(6-2,7-3)16-17-28-19(4)21-14-15-24-22(18-21)13-12-20-10-8-9-11-23(20)24/h5,8-15,18-19H,1,6-7,16-17H2,2-4H3.
What are the key properties of [3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] prop-2-enoate?
[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] prop-2-enoate has a molecular weight of 390.52 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] prop-2-enoate is sourced from PubChem (CID 59482876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).