carbon monoxide;ethanol;2-ethyl-6-methylnaphthalene;ethyl 2-(6-methylnaphthalen-2-yl)propanoate;2-(6-methylnaphthalen-2-yl)propanoic acid

C46H52O6 — CID 159779933

IUPACcarbon monoxide;ethanol;2-ethyl-6-methylnaphthalene;ethyl 2-(6-methylnaphthalen-2-yl)propanoate;2-(6-methylnaphthalen-2-yl)propanoic acid
SMILESCCO.CCOC(=O)C(C)c1ccc2cc(C)ccc2c1.CCc1ccc2cc(C)ccc2c1.Cc1ccc2cc(C(C)C(=O)O)ccc2c1.[C-]#[O+]
InChIInChI=1S/C16H18O2.C14H14O2.C13H14.C2H6O.CO/c1-4-18-16(17)12(3)13-7-8-14-9-11(2)5-6-15(14)10-13;1-9-3-4-13-8-11(10(2)14(15)16)5-6-12(13)7-9;1-3-11-5-7-12-8-10(2)4-6-13(12)9-11;1-2-3;1-2/h5-10,12H,4H2,1-3H3;3-8,10H,1-2H3,(H,15,16);4-9H,3H2,1-2H3;3H,2H2,1H3;
InChIKeyNHFMMVCIIYITQS-UHFFFAOYSA-N
MW700.92 g/mol
LogP10.82
Rot. Bonds6

About carbon monoxide;ethanol;2-ethyl-6-methylnaphthalene;ethyl 2-(6-methylnaphthalen-2-yl)propanoate;2-(6-methylnaphthalen-2-yl)propanoic acid

carbon monoxide;ethanol;2-ethyl-6-methylnaphthalene;ethyl 2-(6-methylnaphthalen-2-yl)propanoate;2-(6-methylnaphthalen-2-yl)propanoic acid (PubChem CID 159779933) has the molecular formula C46H52O6 and a molecular weight of 700.92 g/mol. Its IUPAC name is carbon monoxide;ethanol;2-ethyl-6-methylnaphthalene;ethyl 2-(6-methylnaphthalen-2-yl)propanoate;2-(6-methylnaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Namecarbon monoxide;ethanol;2-ethyl-6-methylnaphthalene;ethyl 2-(6-methylnaphthalen-2-yl)propanoate;2-(6-methylnaphthalen-2-yl)propanoic acid
PubChem CID159779933
Molecular FormulaC46H52O6
Molecular Weight700.92 g/mol
Exact Mass700.38
IUPAC Namecarbon monoxide;ethanol;2-ethyl-6-methylnaphthalene;ethyl 2-(6-methylnaphthalen-2-yl)propanoate;2-(6-methylnaphthalen-2-yl)propanoic acid
SMILESCCO.CCOC(=O)C(C)c1ccc2cc(C)ccc2c1.CCc1ccc2cc(C)ccc2c1.Cc1ccc2cc(C(C)C(=O)O)ccc2c1.[C-]#[O+]
InChIInChI=1S/C16H18O2.C14H14O2.C13H14.C2H6O.CO/c1-4-18-16(17)12(3)13-7-8-14-9-11(2)5-6-15(14)10-13;1-9-3-4-13-8-11(10(2)14(15)16)5-6-12(13)7-9;1-3-11-5-7-12-8-10(2)4-6-13(12)9-11;1-2-3;1-2/h5-10,12H,4H2,1-3H3;3-8,10H,1-2H3,(H,15,16);4-9H,3H2,1-2H3;3H,2H2,1H3;
InChIKeyNHFMMVCIIYITQS-UHFFFAOYSA-N
XLogP10.82
TPSA103.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.92
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(6-ethylnaphthalen-2-yl)propanoic acid
CID 149459018
butyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 21412548
heptyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 59089567
2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;(2S)-2-(6-methylnaphthalen-2-yl)propanoic acid
CID 158727118
(2R)-2-(6-ethylnaphthalen-2-yl)hexan-3-one
CID 139352321
ethyl 2-chloro-2-(6-methylnaphthalen-2-yl)acetate
CID 116863158
(2,5-dioxopyrrolidin-1-yl) (2S)-2-(6-ethylnaphthalen-2-yl)propanoate
CID 155282634
butyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate
CID 146714639
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 89184538
3-methyl-2-[(6-methylnaphthalen-2-yl)methyl]butanoic acid
CID 116930730
4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate
CID 118520452

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;ethanol;2-ethyl-6-methylnaphthalene;ethyl 2-(6-methylnaphthalen-2-yl)propanoate;2-(6-methylnaphthalen-2-yl)propanoic acid?
The IUPAC name of carbon monoxide;ethanol;2-ethyl-6-methylnaphthalene;ethyl 2-(6-methylnaphthalen-2-yl)propanoate;2-(6-methylnaphthalen-2-yl)propanoic acid (CID 159779933) is carbon monoxide;ethanol;2-ethyl-6-methylnaphthalene;ethyl 2-(6-methylnaphthalen-2-yl)propanoate;2-(6-methylnaphthalen-2-yl)propanoic acid.
What is the SMILES notation for carbon monoxide;ethanol;2-ethyl-6-methylnaphthalene;ethyl 2-(6-methylnaphthalen-2-yl)propanoate;2-(6-methylnaphthalen-2-yl)propanoic acid?
The canonical SMILES for carbon monoxide;ethanol;2-ethyl-6-methylnaphthalene;ethyl 2-(6-methylnaphthalen-2-yl)propanoate;2-(6-methylnaphthalen-2-yl)propanoic acid is CCO.CCOC(=O)C(C)c1ccc2cc(C)ccc2c1.CCc1ccc2cc(C)ccc2c1.Cc1ccc2cc(C(C)C(=O)O)ccc2c1.[C-]#[O+].
What is the InChIKey of carbon monoxide;ethanol;2-ethyl-6-methylnaphthalene;ethyl 2-(6-methylnaphthalen-2-yl)propanoate;2-(6-methylnaphthalen-2-yl)propanoic acid?
The InChIKey is NHFMMVCIIYITQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2.C14H14O2.C13H14.C2H6O.CO/c1-4-18-16(17)12(3)13-7-8-14-9-11(2)5-6-15(14)10-13;1-9-3-4-13-8-11(10(2)14(15)16)5-6-12(13)7-9;1-3-11-5-7-12-8-10(2)4-6-13(12)9-11;1-2-3;1-2/h5-10,12H,4H2,1-3H3;3-8,10H,1-2H3,(H,15,16);4-9H,3H2,1-2H3;3H,2H2,1H3;.
What are the key properties of carbon monoxide;ethanol;2-ethyl-6-methylnaphthalene;ethyl 2-(6-methylnaphthalen-2-yl)propanoate;2-(6-methylnaphthalen-2-yl)propanoic acid?
carbon monoxide;ethanol;2-ethyl-6-methylnaphthalene;ethyl 2-(6-methylnaphthalen-2-yl)propanoate;2-(6-methylnaphthalen-2-yl)propanoic acid has a molecular weight of 700.92 g/mol, XLogP of 10.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;ethanol;2-ethyl-6-methylnaphthalene;ethyl 2-(6-methylnaphthalen-2-yl)propanoate;2-(6-methylnaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 159779933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).