(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enal

C17H18O3 — CID 89014549

IUPAC(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enal
SMILESCOc1c(C)c(/C=C(\C)C=O)c(OC)c2ccccc12
InChIInChI=1S/C17H18O3/c1-11(10-18)9-15-12(2)16(19-3)13-7-5-6-8-14(13)17(15)20-4/h5-10H,1-4H3/b11-9+
InChIKeyGUXKWZPMSDKGDS-PKNBQFBNSA-N
MW270.33 g/mol
LogP3.77
Rot. Bonds4

About (E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enal

(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enal (PubChem CID 89014549) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is (E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enal.

Molecular Properties

Compound Name(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enal
PubChem CID89014549
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enal
SMILESCOc1c(C)c(/C=C(\C)C=O)c(OC)c2ccccc12
InChIInChI=1S/C17H18O3/c1-11(10-18)9-15-12(2)16(19-3)13-7-5-6-8-14(13)17(15)20-4/h5-10H,1-4H3/b11-9+
InChIKeyGUXKWZPMSDKGDS-PKNBQFBNSA-N
XLogP3.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enal?
The IUPAC name of (E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enal (CID 89014549) is (E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enal.
What is the SMILES notation for (E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enal?
The canonical SMILES for (E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enal is COc1c(C)c(/C=C(\C)C=O)c(OC)c2ccccc12.
What is the InChIKey of (E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enal?
The InChIKey is GUXKWZPMSDKGDS-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H18O3/c1-11(10-18)9-15-12(2)16(19-3)13-7-5-6-8-14(13)17(15)20-4/h5-10H,1-4H3/b11-9+.
What are the key properties of (E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enal?
(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enal has a molecular weight of 270.33 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enal is sourced from PubChem (CID 89014549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).