2-methylpropyl 2-(methoxymethyl)prop-2-enoate;4-(4-phenylbuta-1,3-dienyl)phenol

C25H30O4 — CID 87977057

IUPAC2-methylpropyl 2-(methoxymethyl)prop-2-enoate;4-(4-phenylbuta-1,3-dienyl)phenol
SMILESC=C(COC)C(=O)OCC(C)C.Oc1ccc(C=CC=Cc2ccccc2)cc1
InChIInChI=1S/C16H14O.C9H16O3/c17-16-12-10-15(11-13-16)9-5-4-8-14-6-2-1-3-7-14;1-7(2)5-12-9(10)8(3)6-11-4/h1-13,17H;7H,3,5-6H2,1-2,4H3
InChIKeyUQCSFUIIEOGSKV-UHFFFAOYSA-N
MW394.51 g/mol
LogP5.51
Rot. Bonds8

About 2-methylpropyl 2-(methoxymethyl)prop-2-enoate;4-(4-phenylbuta-1,3-dienyl)phenol

2-methylpropyl 2-(methoxymethyl)prop-2-enoate;4-(4-phenylbuta-1,3-dienyl)phenol (PubChem CID 87977057) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is 2-methylpropyl 2-(methoxymethyl)prop-2-enoate;4-(4-phenylbuta-1,3-dienyl)phenol.

Molecular Properties

Compound Name2-methylpropyl 2-(methoxymethyl)prop-2-enoate;4-(4-phenylbuta-1,3-dienyl)phenol
PubChem CID87977057
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name2-methylpropyl 2-(methoxymethyl)prop-2-enoate;4-(4-phenylbuta-1,3-dienyl)phenol
SMILESC=C(COC)C(=O)OCC(C)C.Oc1ccc(C=CC=Cc2ccccc2)cc1
InChIInChI=1S/C16H14O.C9H16O3/c17-16-12-10-15(11-13-16)9-5-4-8-14-6-2-1-3-7-14;1-7(2)5-12-9(10)8(3)6-11-4/h1-13,17H;7H,3,5-6H2,1-2,4H3
InChIKeyUQCSFUIIEOGSKV-UHFFFAOYSA-N
XLogP5.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(methoxymethyl)prop-2-enoate;4-(4-phenylbuta-1,3-dienyl)phenol?
The IUPAC name of 2-methylpropyl 2-(methoxymethyl)prop-2-enoate;4-(4-phenylbuta-1,3-dienyl)phenol (CID 87977057) is 2-methylpropyl 2-(methoxymethyl)prop-2-enoate;4-(4-phenylbuta-1,3-dienyl)phenol.
What is the SMILES notation for 2-methylpropyl 2-(methoxymethyl)prop-2-enoate;4-(4-phenylbuta-1,3-dienyl)phenol?
The canonical SMILES for 2-methylpropyl 2-(methoxymethyl)prop-2-enoate;4-(4-phenylbuta-1,3-dienyl)phenol is C=C(COC)C(=O)OCC(C)C.Oc1ccc(C=CC=Cc2ccccc2)cc1.
What is the InChIKey of 2-methylpropyl 2-(methoxymethyl)prop-2-enoate;4-(4-phenylbuta-1,3-dienyl)phenol?
The InChIKey is UQCSFUIIEOGSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O.C9H16O3/c17-16-12-10-15(11-13-16)9-5-4-8-14-6-2-1-3-7-14;1-7(2)5-12-9(10)8(3)6-11-4/h1-13,17H;7H,3,5-6H2,1-2,4H3.
What are the key properties of 2-methylpropyl 2-(methoxymethyl)prop-2-enoate;4-(4-phenylbuta-1,3-dienyl)phenol?
2-methylpropyl 2-(methoxymethyl)prop-2-enoate;4-(4-phenylbuta-1,3-dienyl)phenol has a molecular weight of 394.51 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(methoxymethyl)prop-2-enoate;4-(4-phenylbuta-1,3-dienyl)phenol is sourced from PubChem (CID 87977057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).