tert-butyl [1-(diethoxymethyl)naphthalen-2-yl] carbonate

C20H26O5 — CID 67808032

IUPACtert-butyl [1-(diethoxymethyl)naphthalen-2-yl] carbonate
SMILESCCOC(OCC)c1c(OC(=O)OC(C)(C)C)ccc2ccccc12
InChIInChI=1S/C20H26O5/c1-6-22-18(23-7-2)17-15-11-9-8-10-14(15)12-13-16(17)24-19(21)25-20(3,4)5/h8-13,18H,6-7H2,1-5H3
InChIKeyWQVPAZVIXPOUBU-UHFFFAOYSA-N
MW346.42 g/mol
LogP5.23
Rot. Bonds6

About tert-butyl [1-(diethoxymethyl)naphthalen-2-yl] carbonate

tert-butyl [1-(diethoxymethyl)naphthalen-2-yl] carbonate (PubChem CID 67808032) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is tert-butyl [1-(diethoxymethyl)naphthalen-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [1-(diethoxymethyl)naphthalen-2-yl] carbonate
PubChem CID67808032
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Nametert-butyl [1-(diethoxymethyl)naphthalen-2-yl] carbonate
SMILESCCOC(OCC)c1c(OC(=O)OC(C)(C)C)ccc2ccccc12
InChIInChI=1S/C20H26O5/c1-6-22-18(23-7-2)17-15-11-9-8-10-14(15)12-13-16(17)24-19(21)25-20(3,4)5/h8-13,18H,6-7H2,1-5H3
InChIKeyWQVPAZVIXPOUBU-UHFFFAOYSA-N
XLogP5.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.42
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-oxo-3H-naphtho(2,1-b)pyran-2-carboxylate
CID 69774
4-Methoxy-1-methylnaphthalene
CID 4381467
1-(Hydroxymethyl)-2-methoxynaphthalene
CID 2733640
(R)-2,2'-Bis(methoxymethoxy)-1,1'-binaphthalene
CID 10959708
1-Naphthalenol, 2-butyl-4,5-dimethoxy-, acetate
CID 183627
(2,3-Diethyl-4,5-dimethoxynaphthalen-1-yl) acetate
CID 183633
(E)-3-(2-methoxy-6-(3-methoxyphenyl)naphthalene-1-yl)acrylic acid ethyl ester
CID 59443470
2-[2-(Methoxymethoxy)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139257428
(3-Oxobenzo[f]chromen-1-yl)methyl propanoate
CID 7851232
2,16,30-Trioxaheptacyclo[16.12.0.01,14.03,12.06,11.020,29.021,26]triaconta-3(12),4,6,8,10,13,18,20(29),21,23,25,27-dodecaene
CID 162643851
[7-Methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalen-2-yl] acetate
CID 11056430
[7-methyl-3-propan-2-yl-8-[2-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]ethyl]naphthalen-2-yl] acetate
CID 155535031

Frequently Asked Questions

What is the IUPAC name of tert-butyl [1-(diethoxymethyl)naphthalen-2-yl] carbonate?
The IUPAC name of tert-butyl [1-(diethoxymethyl)naphthalen-2-yl] carbonate (CID 67808032) is tert-butyl [1-(diethoxymethyl)naphthalen-2-yl] carbonate.
What is the SMILES notation for tert-butyl [1-(diethoxymethyl)naphthalen-2-yl] carbonate?
The canonical SMILES for tert-butyl [1-(diethoxymethyl)naphthalen-2-yl] carbonate is CCOC(OCC)c1c(OC(=O)OC(C)(C)C)ccc2ccccc12.
What is the InChIKey of tert-butyl [1-(diethoxymethyl)naphthalen-2-yl] carbonate?
The InChIKey is WQVPAZVIXPOUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-6-22-18(23-7-2)17-15-11-9-8-10-14(15)12-13-16(17)24-19(21)25-20(3,4)5/h8-13,18H,6-7H2,1-5H3.
What are the key properties of tert-butyl [1-(diethoxymethyl)naphthalen-2-yl] carbonate?
tert-butyl [1-(diethoxymethyl)naphthalen-2-yl] carbonate has a molecular weight of 346.42 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [1-(diethoxymethyl)naphthalen-2-yl] carbonate is sourced from PubChem (CID 67808032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).