methyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate

C17H16O2 — CID 170501790

IUPACmethyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C17H16O2/c1-19-16(18)7-3-4-12-8-9-14-11-10-13-5-2-6-15(12)17(13)14/h2-6,8-9H,7,10-11H2,1H3
InChIKeyAKXCHSTURQTAHY-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.51
Rot. Bonds3

About methyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate

methyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate (PubChem CID 170501790) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate
PubChem CID170501790
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Namemethyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C17H16O2/c1-19-16(18)7-3-4-12-8-9-14-11-10-13-5-2-6-15(12)17(13)14/h2-6,8-9H,7,10-11H2,1H3
InChIKeyAKXCHSTURQTAHY-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate
CID 170797038
N-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enyl]acetamide
CID 169466362
methyl 3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoate
CID 169479674
methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoate
CID 170501885
5-(3-bromoprop-1-enyl)-1,2-dihydroacenaphthylene
CID 169476332
S-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enyl] ethanethioate
CID 169458118
5-(3-azidoprop-1-enyl)-1,2-dihydroacenaphthylene
CID 169462599
2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid
CID 170501461
methyl 4-(1-benzothiophen-4-yl)but-3-enoate
CID 170501011
methyl 4-isoquinolin-5-ylbut-3-enoate
CID 170501081
methyl 4-(2-amino-3-methylphenyl)but-3-enoate
CID 170500603
methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate
CID 170500422

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate?
The IUPAC name of methyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate (CID 170501790) is methyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate.
What is the SMILES notation for methyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate?
The canonical SMILES for methyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate is COC(=O)CC=Cc1ccc2c3c(cccc13)CC2.
What is the InChIKey of methyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate?
The InChIKey is AKXCHSTURQTAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-19-16(18)7-3-4-12-8-9-14-11-10-13-5-2-6-15(12)17(13)14/h2-6,8-9H,7,10-11H2,1H3.
What are the key properties of methyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate?
methyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate has a molecular weight of 252.31 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate is sourced from PubChem (CID 170501790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).