[4-methoxy-3-[6-[6-[2-(4-propylcyclohexyl)ethyl]naphthalen-2-yl]naphthalen-2-yl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-methylprop-2-enal

C44H54O5 — CID 142281777

IUPAC[4-methoxy-3-[6-[6-[2-(4-propylcyclohexyl)ethyl]naphthalen-2-yl]naphthalen-2-yl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-methylprop-2-enal
SMILESC=C(C)C=O.C=C(CO)C(=O)OCCC(COC)c1ccc2cc(-c3ccc4cc(CCC5CCC(CCC)CC5)ccc4c3)ccc2c1
InChIInChI=1S/C40H48O4.C4H6O/c1-4-5-29-6-8-30(9-7-29)10-11-31-12-13-33-23-34(15-14-32(33)22-31)35-16-17-37-25-38(19-18-36(37)24-35)39(27-43-3)20-21-44-40(42)28(2)26-41;1-4(2)3-5/h12-19,22-25,29-30,39,41H,2,4-11,20-21,26-27H2,1,3H3;3H,1H2,2H3
InChIKeyZNWHFSZIMKUXDC-UHFFFAOYSA-N
MW662.91 g/mol
LogP10.17
Rot. Bonds15

About [4-methoxy-3-[6-[6-[2-(4-propylcyclohexyl)ethyl]naphthalen-2-yl]naphthalen-2-yl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-methylprop-2-enal

[4-methoxy-3-[6-[6-[2-(4-propylcyclohexyl)ethyl]naphthalen-2-yl]naphthalen-2-yl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-methylprop-2-enal (PubChem CID 142281777) has the molecular formula C44H54O5 and a molecular weight of 662.91 g/mol. Its IUPAC name is [4-methoxy-3-[6-[6-[2-(4-propylcyclohexyl)ethyl]naphthalen-2-yl]naphthalen-2-yl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-methylprop-2-enal.

Molecular Properties

Compound Name[4-methoxy-3-[6-[6-[2-(4-propylcyclohexyl)ethyl]naphthalen-2-yl]naphthalen-2-yl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-methylprop-2-enal
PubChem CID142281777
Molecular FormulaC44H54O5
Molecular Weight662.91 g/mol
Exact Mass662.40
IUPAC Name[4-methoxy-3-[6-[6-[2-(4-propylcyclohexyl)ethyl]naphthalen-2-yl]naphthalen-2-yl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-methylprop-2-enal
SMILESC=C(C)C=O.C=C(CO)C(=O)OCCC(COC)c1ccc2cc(-c3ccc4cc(CCC5CCC(CCC)CC5)ccc4c3)ccc2c1
InChIInChI=1S/C40H48O4.C4H6O/c1-4-5-29-6-8-30(9-7-29)10-11-31-12-13-33-23-34(15-14-32(33)22-31)35-16-17-37-25-38(19-18-36(37)24-35)39(27-43-3)20-21-44-40(42)28(2)26-41;1-4(2)3-5/h12-19,22-25,29-30,39,41H,2,4-11,20-21,26-27H2,1,3H3;3H,1H2,2H3
InChIKeyZNWHFSZIMKUXDC-UHFFFAOYSA-N
XLogP10.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.91
LogP ≤ 510.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-methoxy-3-[6-[6-[2-(4-propylcyclohexyl)ethyl]naphthalen-2-yl]naphthalen-2-yl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-methylprop-2-enal?
The IUPAC name of [4-methoxy-3-[6-[6-[2-(4-propylcyclohexyl)ethyl]naphthalen-2-yl]naphthalen-2-yl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-methylprop-2-enal (CID 142281777) is [4-methoxy-3-[6-[6-[2-(4-propylcyclohexyl)ethyl]naphthalen-2-yl]naphthalen-2-yl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-methylprop-2-enal.
What is the SMILES notation for [4-methoxy-3-[6-[6-[2-(4-propylcyclohexyl)ethyl]naphthalen-2-yl]naphthalen-2-yl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-methylprop-2-enal?
The canonical SMILES for [4-methoxy-3-[6-[6-[2-(4-propylcyclohexyl)ethyl]naphthalen-2-yl]naphthalen-2-yl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-methylprop-2-enal is C=C(C)C=O.C=C(CO)C(=O)OCCC(COC)c1ccc2cc(-c3ccc4cc(CCC5CCC(CCC)CC5)ccc4c3)ccc2c1.
What is the InChIKey of [4-methoxy-3-[6-[6-[2-(4-propylcyclohexyl)ethyl]naphthalen-2-yl]naphthalen-2-yl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-methylprop-2-enal?
The InChIKey is ZNWHFSZIMKUXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48O4.C4H6O/c1-4-5-29-6-8-30(9-7-29)10-11-31-12-13-33-23-34(15-14-32(33)22-31)35-16-17-37-25-38(19-18-36(37)24-35)39(27-43-3)20-21-44-40(42)28(2)26-41;1-4(2)3-5/h12-19,22-25,29-30,39,41H,2,4-11,20-21,26-27H2,1,3H3;3H,1H2,2H3.
What are the key properties of [4-methoxy-3-[6-[6-[2-(4-propylcyclohexyl)ethyl]naphthalen-2-yl]naphthalen-2-yl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-methylprop-2-enal?
[4-methoxy-3-[6-[6-[2-(4-propylcyclohexyl)ethyl]naphthalen-2-yl]naphthalen-2-yl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-methylprop-2-enal has a molecular weight of 662.91 g/mol, XLogP of 10.17, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-[6-[6-[2-(4-propylcyclohexyl)ethyl]naphthalen-2-yl]naphthalen-2-yl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-methylprop-2-enal is sourced from PubChem (CID 142281777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).