dimethyl 2-[(1S)-1-naphthalen-1-ylprop-2-enyl]propanedioate

C18H18O4 — CID 11001003

IUPACdimethyl 2-[(1S)-1-naphthalen-1-ylprop-2-enyl]propanedioate
SMILESC=C[C@H](c1cccc2ccccc12)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H18O4/c1-4-13(16(17(19)21-2)18(20)22-3)15-11-7-9-12-8-5-6-10-14(12)15/h4-11,13,16H,1H2,2-3H3/t13-/m1/s1
InChIKeyHVDZMYQCAXHCNY-CYBMUJFWSA-N
MW298.34 g/mol
LogP3.07
Rot. Bonds5

About dimethyl 2-[(1S)-1-naphthalen-1-ylprop-2-enyl]propanedioate

dimethyl 2-[(1S)-1-naphthalen-1-ylprop-2-enyl]propanedioate (PubChem CID 11001003) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is dimethyl 2-[(1S)-1-naphthalen-1-ylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S)-1-naphthalen-1-ylprop-2-enyl]propanedioate
PubChem CID11001003
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namedimethyl 2-[(1S)-1-naphthalen-1-ylprop-2-enyl]propanedioate
SMILESC=C[C@H](c1cccc2ccccc12)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H18O4/c1-4-13(16(17(19)21-2)18(20)22-3)15-11-7-9-12-8-5-6-10-14(12)15/h4-11,13,16H,1H2,2-3H3/t13-/m1/s1
InChIKeyHVDZMYQCAXHCNY-CYBMUJFWSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]azanium
CID 7315729
methyl (2S)-2-amino-2-naphthalen-1-ylacetate;hydrochloride
CID 171212058
[(1R)-1-naphthalen-1-ylprop-2-enyl] acetate
CID 101384633
methyl 3-amino-2-naphthalen-1-ylpropanoate;hydrochloride
CID 19963460
methyl 2-hydroxy-3-naphthalen-1-ylbutanoate
CID 66289635
methyl 2-(dimethylamino)-2-naphthalen-1-ylacetate
CID 116857163
methyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate
CID 174899487
methyl (2R)-2-[(1R)-1-hydroxy-1-naphthalen-1-ylethyl]but-3-enoate
CID 101424869
2-naphthalen-1-ylpent-4-enyl acetate
CID 68621021
dimethyl 2-[1-(furan-2-yl)prop-2-enyl]propanedioate
CID 13217837
dimethyl 2-[(1R)-3-tert-butylsulfanyl-1-naphthalen-1-yl-3-oxopropyl]propanedioate
CID 101083773
methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate
CID 10852177

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S)-1-naphthalen-1-ylprop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(1S)-1-naphthalen-1-ylprop-2-enyl]propanedioate (CID 11001003) is dimethyl 2-[(1S)-1-naphthalen-1-ylprop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S)-1-naphthalen-1-ylprop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S)-1-naphthalen-1-ylprop-2-enyl]propanedioate is C=C[C@H](c1cccc2ccccc12)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1S)-1-naphthalen-1-ylprop-2-enyl]propanedioate?
The InChIKey is HVDZMYQCAXHCNY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18O4/c1-4-13(16(17(19)21-2)18(20)22-3)15-11-7-9-12-8-5-6-10-14(12)15/h4-11,13,16H,1H2,2-3H3/t13-/m1/s1.
What are the key properties of dimethyl 2-[(1S)-1-naphthalen-1-ylprop-2-enyl]propanedioate?
dimethyl 2-[(1S)-1-naphthalen-1-ylprop-2-enyl]propanedioate has a molecular weight of 298.34 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S)-1-naphthalen-1-ylprop-2-enyl]propanedioate is sourced from PubChem (CID 11001003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).