naphthalen-1-yl 2,2-dibutoxy-2-(4-propylphenoxy)acetate

C29H36O5 — CID 54351211

IUPACnaphthalen-1-yl 2,2-dibutoxy-2-(4-propylphenoxy)acetate
SMILESCCCCOC(OCCCC)(Oc1ccc(CCC)cc1)C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C29H36O5/c1-4-7-21-31-29(32-22-8-5-2,34-25-19-17-23(12-6-3)18-20-25)28(30)33-27-16-11-14-24-13-9-10-15-26(24)27/h9-11,13-20H,4-8,12,21-22H2,1-3H3
InChIKeyUFXDHVNQVLAYCV-UHFFFAOYSA-N
MW464.60 g/mol
LogP7.06
Rot. Bonds14

About naphthalen-1-yl 2,2-dibutoxy-2-(4-propylphenoxy)acetate

naphthalen-1-yl 2,2-dibutoxy-2-(4-propylphenoxy)acetate (PubChem CID 54351211) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is naphthalen-1-yl 2,2-dibutoxy-2-(4-propylphenoxy)acetate.

Molecular Properties

Compound Namenaphthalen-1-yl 2,2-dibutoxy-2-(4-propylphenoxy)acetate
PubChem CID54351211
Molecular FormulaC29H36O5
Molecular Weight464.60 g/mol
Exact Mass464.26
IUPAC Namenaphthalen-1-yl 2,2-dibutoxy-2-(4-propylphenoxy)acetate
SMILESCCCCOC(OCCCC)(Oc1ccc(CCC)cc1)C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C29H36O5/c1-4-7-21-31-29(32-22-8-5-2,34-25-19-17-23(12-6-3)18-20-25)28(30)33-27-16-11-14-24-13-9-10-15-26(24)27/h9-11,13-20H,4-8,12,21-22H2,1-3H3
InChIKeyUFXDHVNQVLAYCV-UHFFFAOYSA-N
XLogP7.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 2,2-dibutoxy-2-(4-propylphenoxy)acetate?
The IUPAC name of naphthalen-1-yl 2,2-dibutoxy-2-(4-propylphenoxy)acetate (CID 54351211) is naphthalen-1-yl 2,2-dibutoxy-2-(4-propylphenoxy)acetate.
What is the SMILES notation for naphthalen-1-yl 2,2-dibutoxy-2-(4-propylphenoxy)acetate?
The canonical SMILES for naphthalen-1-yl 2,2-dibutoxy-2-(4-propylphenoxy)acetate is CCCCOC(OCCCC)(Oc1ccc(CCC)cc1)C(=O)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl 2,2-dibutoxy-2-(4-propylphenoxy)acetate?
The InChIKey is UFXDHVNQVLAYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O5/c1-4-7-21-31-29(32-22-8-5-2,34-25-19-17-23(12-6-3)18-20-25)28(30)33-27-16-11-14-24-13-9-10-15-26(24)27/h9-11,13-20H,4-8,12,21-22H2,1-3H3.
What are the key properties of naphthalen-1-yl 2,2-dibutoxy-2-(4-propylphenoxy)acetate?
naphthalen-1-yl 2,2-dibutoxy-2-(4-propylphenoxy)acetate has a molecular weight of 464.60 g/mol, XLogP of 7.06, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 2,2-dibutoxy-2-(4-propylphenoxy)acetate is sourced from PubChem (CID 54351211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).