methyl 4-(8,9-dihydrobenzo[7]annulen-5-ylidene)but-2-enoate

C16H16O2 — CID 54506077

IUPACmethyl 4-(8,9-dihydrobenzo[7]annulen-5-ylidene)but-2-enoate
SMILESCOC(=O)C=CC=C1C=CCCc2ccccc21
InChIInChI=1S/C16H16O2/c1-18-16(17)12-6-10-14-8-3-2-7-13-9-4-5-11-15(13)14/h3-6,8-12H,2,7H2,1H3
InChIKeyYFUQUMFKLYLXOH-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.30
Rot. Bonds2

About methyl 4-(8,9-dihydrobenzo[7]annulen-5-ylidene)but-2-enoate

methyl 4-(8,9-dihydrobenzo[7]annulen-5-ylidene)but-2-enoate (PubChem CID 54506077) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 4-(8,9-dihydrobenzo[7]annulen-5-ylidene)but-2-enoate.

Molecular Properties

Compound Namemethyl 4-(8,9-dihydrobenzo[7]annulen-5-ylidene)but-2-enoate
PubChem CID54506077
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Namemethyl 4-(8,9-dihydrobenzo[7]annulen-5-ylidene)but-2-enoate
SMILESCOC(=O)C=CC=C1C=CCCc2ccccc21
InChIInChI=1S/C16H16O2/c1-18-16(17)12-6-10-14-8-3-2-7-13-9-4-5-11-15(13)14/h3-6,8-12H,2,7H2,1H3
InChIKeyYFUQUMFKLYLXOH-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.30
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

methyl (E)-3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoate
CID 101391920
methyl (E)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]oxyprop-2-enoate
CID 11821314
methyl (E)-3-(2-butyl-3,4-dihydronaphthalen-1-yl)prop-2-enoate
CID 139030405
methyl (2Z)-2-(5,6-dihydrobenzo[a]fluoren-11-ylidene)acetate
CID 53483298
methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 101369377
methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate
CID 79896178
methyl (E)-3-(2,3-dihydro-1H-inden-2-ylamino)prop-2-enoate
CID 107853787
methyl (2Z)-5,5-diphenylpenta-2,4-dienoate
CID 92534378
N-(3,4-dihydronaphthalen-1-yl)acetamide
CID 10176439
dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl (E)-3-(2,3-dihydro-1H-inden-1-ylamino)prop-2-enoate
CID 103239478
methyl 3-(4-oxo-2,3-dihydroquinolin-1-yl)prop-2-enoate
CID 79897320

Frequently Asked Questions

What is the IUPAC name of methyl 4-(8,9-dihydrobenzo[7]annulen-5-ylidene)but-2-enoate?
The IUPAC name of methyl 4-(8,9-dihydrobenzo[7]annulen-5-ylidene)but-2-enoate (CID 54506077) is methyl 4-(8,9-dihydrobenzo[7]annulen-5-ylidene)but-2-enoate.
What is the SMILES notation for methyl 4-(8,9-dihydrobenzo[7]annulen-5-ylidene)but-2-enoate?
The canonical SMILES for methyl 4-(8,9-dihydrobenzo[7]annulen-5-ylidene)but-2-enoate is COC(=O)C=CC=C1C=CCCc2ccccc21.
What is the InChIKey of methyl 4-(8,9-dihydrobenzo[7]annulen-5-ylidene)but-2-enoate?
The InChIKey is YFUQUMFKLYLXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2/c1-18-16(17)12-6-10-14-8-3-2-7-13-9-4-5-11-15(13)14/h3-6,8-12H,2,7H2,1H3.
What are the key properties of methyl 4-(8,9-dihydrobenzo[7]annulen-5-ylidene)but-2-enoate?
methyl 4-(8,9-dihydrobenzo[7]annulen-5-ylidene)but-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(8,9-dihydrobenzo[7]annulen-5-ylidene)but-2-enoate is sourced from PubChem (CID 54506077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).