methyl (E)-3-(2-butyl-3,4-dihydronaphthalen-1-yl)prop-2-enoate

C18H22O2 — CID 139030405

IUPACmethyl (E)-3-(2-butyl-3,4-dihydronaphthalen-1-yl)prop-2-enoate
SMILESCCCCC1=C(/C=C/C(=O)OC)c2ccccc2CC1
InChIInChI=1S/C18H22O2/c1-3-4-7-14-10-11-15-8-5-6-9-16(15)17(14)12-13-18(19)20-2/h5-6,8-9,12-13H,3-4,7,10-11H2,1-2H3/b13-12+
InChIKeyCWBMBRDJRZUYFI-OUKQBFOZSA-N
MW270.37 g/mol
LogP4.31
Rot. Bonds5

About methyl (E)-3-(2-butyl-3,4-dihydronaphthalen-1-yl)prop-2-enoate

methyl (E)-3-(2-butyl-3,4-dihydronaphthalen-1-yl)prop-2-enoate (PubChem CID 139030405) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is methyl (E)-3-(2-butyl-3,4-dihydronaphthalen-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-butyl-3,4-dihydronaphthalen-1-yl)prop-2-enoate
PubChem CID139030405
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Namemethyl (E)-3-(2-butyl-3,4-dihydronaphthalen-1-yl)prop-2-enoate
SMILESCCCCC1=C(/C=C/C(=O)OC)c2ccccc2CC1
InChIInChI=1S/C18H22O2/c1-3-4-7-14-10-11-15-8-5-6-9-16(15)17(14)12-13-18(19)20-2/h5-6,8-9,12-13H,3-4,7,10-11H2,1-2H3/b13-12+
InChIKeyCWBMBRDJRZUYFI-OUKQBFOZSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-butyl-3,4-dihydronaphthalen-1-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-butyl-3,4-dihydronaphthalen-1-yl)prop-2-enoate (CID 139030405) is methyl (E)-3-(2-butyl-3,4-dihydronaphthalen-1-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-butyl-3,4-dihydronaphthalen-1-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-butyl-3,4-dihydronaphthalen-1-yl)prop-2-enoate is CCCCC1=C(/C=C/C(=O)OC)c2ccccc2CC1.
What is the InChIKey of methyl (E)-3-(2-butyl-3,4-dihydronaphthalen-1-yl)prop-2-enoate?
The InChIKey is CWBMBRDJRZUYFI-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H22O2/c1-3-4-7-14-10-11-15-8-5-6-9-16(15)17(14)12-13-18(19)20-2/h5-6,8-9,12-13H,3-4,7,10-11H2,1-2H3/b13-12+.
What are the key properties of methyl (E)-3-(2-butyl-3,4-dihydronaphthalen-1-yl)prop-2-enoate?
methyl (E)-3-(2-butyl-3,4-dihydronaphthalen-1-yl)prop-2-enoate has a molecular weight of 270.37 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-butyl-3,4-dihydronaphthalen-1-yl)prop-2-enoate is sourced from PubChem (CID 139030405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).