ethyl (E)-3-(4-formyl-8-methyl-7,8-dihydronaphthalen-1-yl)prop-2-enoate

C17H18O3 — CID 163745546

IUPACethyl (E)-3-(4-formyl-8-methyl-7,8-dihydronaphthalen-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C=O)c2c1C(C)CC=C2
InChIInChI=1S/C17H18O3/c1-3-20-16(19)10-9-13-7-8-14(11-18)15-6-4-5-12(2)17(13)15/h4,6-12H,3,5H2,1-2H3/b10-9+
InChIKeyLLNVDRUVVQSCQR-MDZDMXLPSA-N
MW270.33 g/mol
LogP3.60
Rot. Bonds4

About ethyl (E)-3-(4-formyl-8-methyl-7,8-dihydronaphthalen-1-yl)prop-2-enoate

ethyl (E)-3-(4-formyl-8-methyl-7,8-dihydronaphthalen-1-yl)prop-2-enoate (PubChem CID 163745546) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl (E)-3-(4-formyl-8-methyl-7,8-dihydronaphthalen-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-formyl-8-methyl-7,8-dihydronaphthalen-1-yl)prop-2-enoate
PubChem CID163745546
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Nameethyl (E)-3-(4-formyl-8-methyl-7,8-dihydronaphthalen-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C=O)c2c1C(C)CC=C2
InChIInChI=1S/C17H18O3/c1-3-20-16(19)10-9-13-7-8-14(11-18)15-6-4-5-12(2)17(13)15/h4,6-12H,3,5H2,1-2H3/b10-9+
InChIKeyLLNVDRUVVQSCQR-MDZDMXLPSA-N
XLogP3.60
TPSA43.37 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 ≤ 53.60
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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Related Compounds

ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
CID 164663019
ethyl 3-(4-aminonaphthalen-1-yl)prop-2-enoate
CID 169480916
ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate
CID 174504187
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 86730658
ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate
CID 169480515
ethyl (E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoate
CID 10775274
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate
CID 118198345
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
ethyl 3-(1-benzofuran-3-yl)prop-2-enoate
CID 169480442

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-formyl-8-methyl-7,8-dihydronaphthalen-1-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-formyl-8-methyl-7,8-dihydronaphthalen-1-yl)prop-2-enoate (CID 163745546) is ethyl (E)-3-(4-formyl-8-methyl-7,8-dihydronaphthalen-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-formyl-8-methyl-7,8-dihydronaphthalen-1-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-formyl-8-methyl-7,8-dihydronaphthalen-1-yl)prop-2-enoate is CCOC(=O)/C=C/c1ccc(C=O)c2c1C(C)CC=C2.
What is the InChIKey of ethyl (E)-3-(4-formyl-8-methyl-7,8-dihydronaphthalen-1-yl)prop-2-enoate?
The InChIKey is LLNVDRUVVQSCQR-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H18O3/c1-3-20-16(19)10-9-13-7-8-14(11-18)15-6-4-5-12(2)17(13)15/h4,6-12H,3,5H2,1-2H3/b10-9+.
What are the key properties of ethyl (E)-3-(4-formyl-8-methyl-7,8-dihydronaphthalen-1-yl)prop-2-enoate?
ethyl (E)-3-(4-formyl-8-methyl-7,8-dihydronaphthalen-1-yl)prop-2-enoate has a molecular weight of 270.33 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-formyl-8-methyl-7,8-dihydronaphthalen-1-yl)prop-2-enoate is sourced from PubChem (CID 163745546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).