[(2E,3Z)-2,3-di(ethylidene)-1-methylphenalen-1-yl] 2-methylprop-2-enoate

C22H22O2 — CID 129105713

IUPAC[(2E,3Z)-2,3-di(ethylidene)-1-methylphenalen-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)C(=C/C)/C(=C\C)c2cccc3cccc1c23
InChIInChI=1S/C22H22O2/c1-6-16-17-12-8-10-15-11-9-13-19(20(15)17)22(5,18(16)7-2)24-21(23)14(3)4/h6-13H,3H2,1-2,4-5H3/b16-6-,18-7+
InChIKeyDBWVTOILKIGRHN-FAKNLOEVSA-N
MW318.42 g/mol
LogP5.54
Rot. Bonds2

About [(2E,3Z)-2,3-di(ethylidene)-1-methylphenalen-1-yl] 2-methylprop-2-enoate

[(2E,3Z)-2,3-di(ethylidene)-1-methylphenalen-1-yl] 2-methylprop-2-enoate (PubChem CID 129105713) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is [(2E,3Z)-2,3-di(ethylidene)-1-methylphenalen-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2E,3Z)-2,3-di(ethylidene)-1-methylphenalen-1-yl] 2-methylprop-2-enoate
PubChem CID129105713
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Name[(2E,3Z)-2,3-di(ethylidene)-1-methylphenalen-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)C(=C/C)/C(=C\C)c2cccc3cccc1c23
InChIInChI=1S/C22H22O2/c1-6-16-17-12-8-10-15-11-9-13-19(20(15)17)22(5,18(16)7-2)24-21(23)14(3)4/h6-13H,3H2,1-2,4-5H3/b16-6-,18-7+
InChIKeyDBWVTOILKIGRHN-FAKNLOEVSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.42
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2E,3Z)-2,3-di(ethylidene)-1-methylphenalen-1-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

(7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;nitromethane
CID 160961559
[10-(acetyloxymethyl)-7-methylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate
CID 130411071
[(7S)-7-cyclopentylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate
CID 130411370
(9-ethenylfluoren-9-yl) 2-methylprop-2-enoate
CID 59476828
(9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate
CID 59476848
(2Z,3E)-3-ethylidene-1,1-dimethyl-2-(2-methylprop-2-enylidene)indene
CID 143938225
fluoranthen-1-yl 2-methylprop-2-enoate
CID 164546772
(7-propan-2-ylbenzo[c]fluoren-7-yl) 2-methylprop-2-enoate
CID 59476831
(11-ethynylbenzo[b]fluoren-11-yl) 2-methylprop-2-enoate
CID 59476795
[9-(3-sulfanylpropyl)fluoren-9-yl] 2-methylprop-2-enoate
CID 59476823
[9-(3-methoxypropyl)fluoren-9-yl] 2-methylprop-2-enoate
CID 59476842
(7-tert-butylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;ethane;[7-(4-hydroxybutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate;methanol;methoxymethane;methyl acetate;tetrakis((7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate);(7-phenylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;(7-propan-2-ylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;[7-(4-sulfanylbutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate
CID 158894460

Frequently Asked Questions

What is the IUPAC name of [(2E,3Z)-2,3-di(ethylidene)-1-methylphenalen-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [(2E,3Z)-2,3-di(ethylidene)-1-methylphenalen-1-yl] 2-methylprop-2-enoate (CID 129105713) is [(2E,3Z)-2,3-di(ethylidene)-1-methylphenalen-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2E,3Z)-2,3-di(ethylidene)-1-methylphenalen-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(2E,3Z)-2,3-di(ethylidene)-1-methylphenalen-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)C(=C/C)/C(=C\C)c2cccc3cccc1c23.
What is the InChIKey of [(2E,3Z)-2,3-di(ethylidene)-1-methylphenalen-1-yl] 2-methylprop-2-enoate?
The InChIKey is DBWVTOILKIGRHN-FAKNLOEVSA-N. The full InChI is InChI=1S/C22H22O2/c1-6-16-17-12-8-10-15-11-9-13-19(20(15)17)22(5,18(16)7-2)24-21(23)14(3)4/h6-13H,3H2,1-2,4-5H3/b16-6-,18-7+.
What are the key properties of [(2E,3Z)-2,3-di(ethylidene)-1-methylphenalen-1-yl] 2-methylprop-2-enoate?
[(2E,3Z)-2,3-di(ethylidene)-1-methylphenalen-1-yl] 2-methylprop-2-enoate has a molecular weight of 318.42 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,3Z)-2,3-di(ethylidene)-1-methylphenalen-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 129105713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).