ethane;methyl 2-(phenoxymethyl)prop-2-enoate;phenol;propane

C27H46O4 — CID 160551475

IUPACethane;methyl 2-(phenoxymethyl)prop-2-enoate;phenol;propane
SMILESC=C(COc1ccccc1)C(=O)OC.CC.CC.CCC.CCC.Oc1ccccc1
InChIInChI=1S/C11H12O3.C6H6O.2C3H8.2C2H6/c1-9(11(12)13-2)8-14-10-6-4-3-5-7-10;7-6-4-2-1-3-5-6;2*1-3-2;2*1-2/h3-7H,1,8H2,2H3;1-5,7H;2*3H2,1-2H3;2*1-2H3
InChIKeyQYDAFADIBQZTHV-UHFFFAOYSA-N
MW434.66 g/mol
LogP8.07
Rot. Bonds4

About ethane;methyl 2-(phenoxymethyl)prop-2-enoate;phenol;propane

ethane;methyl 2-(phenoxymethyl)prop-2-enoate;phenol;propane (PubChem CID 160551475) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is ethane;methyl 2-(phenoxymethyl)prop-2-enoate;phenol;propane.

Molecular Properties

Compound Nameethane;methyl 2-(phenoxymethyl)prop-2-enoate;phenol;propane
PubChem CID160551475
Molecular FormulaC27H46O4
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Nameethane;methyl 2-(phenoxymethyl)prop-2-enoate;phenol;propane
SMILESC=C(COc1ccccc1)C(=O)OC.CC.CC.CCC.CCC.Oc1ccccc1
InChIInChI=1S/C11H12O3.C6H6O.2C3H8.2C2H6/c1-9(11(12)13-2)8-14-10-6-4-3-5-7-10;7-6-4-2-1-3-5-6;2*1-3-2;2*1-2/h3-7H,1,8H2,2H3;1-5,7H;2*3H2,1-2H3;2*1-2H3
InChIKeyQYDAFADIBQZTHV-UHFFFAOYSA-N
XLogP8.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 575761
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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(phenoxymethyl)prop-2-enoate;phenol;propane?
The IUPAC name of ethane;methyl 2-(phenoxymethyl)prop-2-enoate;phenol;propane (CID 160551475) is ethane;methyl 2-(phenoxymethyl)prop-2-enoate;phenol;propane.
What is the SMILES notation for ethane;methyl 2-(phenoxymethyl)prop-2-enoate;phenol;propane?
The canonical SMILES for ethane;methyl 2-(phenoxymethyl)prop-2-enoate;phenol;propane is C=C(COc1ccccc1)C(=O)OC.CC.CC.CCC.CCC.Oc1ccccc1.
What is the InChIKey of ethane;methyl 2-(phenoxymethyl)prop-2-enoate;phenol;propane?
The InChIKey is QYDAFADIBQZTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.C6H6O.2C3H8.2C2H6/c1-9(11(12)13-2)8-14-10-6-4-3-5-7-10;7-6-4-2-1-3-5-6;2*1-3-2;2*1-2/h3-7H,1,8H2,2H3;1-5,7H;2*3H2,1-2H3;2*1-2H3.
What are the key properties of ethane;methyl 2-(phenoxymethyl)prop-2-enoate;phenol;propane?
ethane;methyl 2-(phenoxymethyl)prop-2-enoate;phenol;propane has a molecular weight of 434.66 g/mol, XLogP of 8.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(phenoxymethyl)prop-2-enoate;phenol;propane is sourced from PubChem (CID 160551475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).