methyl [(2E,6E)-8-naphthalen-2-yl-8-oxoocta-2,6-dienyl] carbonate

C20H20O4 — CID 101254291

IUPACmethyl [(2E,6E)-8-naphthalen-2-yl-8-oxoocta-2,6-dienyl] carbonate
SMILESCOC(=O)OC/C=C/CC/C=C/C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H20O4/c1-23-20(22)24-14-8-4-2-3-5-11-19(21)18-13-12-16-9-6-7-10-17(16)15-18/h4-13,15H,2-3,14H2,1H3/b8-4+,11-5+
InChIKeyYHMJELQKQAAFGB-JNKBEKGTSA-N
MW324.38 g/mol
LogP4.70
Rot. Bonds7

About methyl [(2E,6E)-8-naphthalen-2-yl-8-oxoocta-2,6-dienyl] carbonate

methyl [(2E,6E)-8-naphthalen-2-yl-8-oxoocta-2,6-dienyl] carbonate (PubChem CID 101254291) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl [(2E,6E)-8-naphthalen-2-yl-8-oxoocta-2,6-dienyl] carbonate.

Molecular Properties

Compound Namemethyl [(2E,6E)-8-naphthalen-2-yl-8-oxoocta-2,6-dienyl] carbonate
PubChem CID101254291
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Namemethyl [(2E,6E)-8-naphthalen-2-yl-8-oxoocta-2,6-dienyl] carbonate
SMILESCOC(=O)OC/C=C/CC/C=C/C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H20O4/c1-23-20(22)24-14-8-4-2-3-5-11-19(21)18-13-12-16-9-6-7-10-17(16)15-18/h4-13,15H,2-3,14H2,1H3/b8-4+,11-5+
InChIKeyYHMJELQKQAAFGB-JNKBEKGTSA-N
XLogP4.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-naphthalen-2-ylhex-2-en-1-one
CID 22625485
octa-2,6-dienyl 3-naphthalen-2-yl-3-oxopropanoate
CID 70149356
(E)-1-naphthalen-2-ylpent-2-ene-1,4-dione
CID 102019956
(E)-3-hydroxy-1-naphthalen-2-ylprop-2-en-1-one
CID 12782042
1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione
CID 139710300
2-methoxy-1-naphthalen-2-ylpropan-1-one
CID 79616176
dimethyl 2,4-bis(naphthalene-2-carbonyl)pentanedioate
CID 102483861
(E)-1-naphthalen-2-yl-3-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 10939059
ethane;methyl naphthalene-2-carboxylate
CID 143895262
N-[(Z)-4-naphthalen-2-yl-4-oxobut-2-en-2-yl]acetamide
CID 101486753
methyl 5-(3-naphthalen-2-yl-3-oxoprop-1-enyl)furan-2-carboxylate
CID 76879033
(Z)-1-naphthalen-2-yl-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 92908632

Frequently Asked Questions

What is the IUPAC name of methyl [(2E,6E)-8-naphthalen-2-yl-8-oxoocta-2,6-dienyl] carbonate?
The IUPAC name of methyl [(2E,6E)-8-naphthalen-2-yl-8-oxoocta-2,6-dienyl] carbonate (CID 101254291) is methyl [(2E,6E)-8-naphthalen-2-yl-8-oxoocta-2,6-dienyl] carbonate.
What is the SMILES notation for methyl [(2E,6E)-8-naphthalen-2-yl-8-oxoocta-2,6-dienyl] carbonate?
The canonical SMILES for methyl [(2E,6E)-8-naphthalen-2-yl-8-oxoocta-2,6-dienyl] carbonate is COC(=O)OC/C=C/CC/C=C/C(=O)c1ccc2ccccc2c1.
What is the InChIKey of methyl [(2E,6E)-8-naphthalen-2-yl-8-oxoocta-2,6-dienyl] carbonate?
The InChIKey is YHMJELQKQAAFGB-JNKBEKGTSA-N. The full InChI is InChI=1S/C20H20O4/c1-23-20(22)24-14-8-4-2-3-5-11-19(21)18-13-12-16-9-6-7-10-17(16)15-18/h4-13,15H,2-3,14H2,1H3/b8-4+,11-5+.
What are the key properties of methyl [(2E,6E)-8-naphthalen-2-yl-8-oxoocta-2,6-dienyl] carbonate?
methyl [(2E,6E)-8-naphthalen-2-yl-8-oxoocta-2,6-dienyl] carbonate has a molecular weight of 324.38 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(2E,6E)-8-naphthalen-2-yl-8-oxoocta-2,6-dienyl] carbonate is sourced from PubChem (CID 101254291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).