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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Related Compounds

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CID 101391920
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CID 54457299
[3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl] 1-methylpyrrole-2-carboxylate
CID 139030424
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 4-(8,9-dihydrobenzo[7]annulen-5-ylidene)but-2-enoate
CID 54506077
methyl (E)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]oxyprop-2-enoate
CID 11821314
methyl 3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoate
CID 169479674
methyl (E)-3-(2,3-dihydro-1H-inden-2-ylamino)prop-2-enoate
CID 107853787
methyl (2Z)-2-(5,6-dihydrobenzo[a]fluoren-11-ylidene)acetate
CID 53483298
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474
methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 67120808
methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate
CID 79896178

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).