methyl 2-(4-hexoxyphenyl)-2,2-dimethoxyacetate

C17H26O5 — CID 19797928

IUPACmethyl 2-(4-hexoxyphenyl)-2,2-dimethoxyacetate
SMILESCCCCCCOc1ccc(C(OC)(OC)C(=O)OC)cc1
InChIInChI=1S/C17H26O5/c1-5-6-7-8-13-22-15-11-9-14(10-12-15)17(20-3,21-4)16(18)19-2/h9-12H,5-8,13H2,1-4H3
InChIKeyPYYNHGUJTYHHGW-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.26
Rot. Bonds10

About methyl 2-(4-hexoxyphenyl)-2,2-dimethoxyacetate

methyl 2-(4-hexoxyphenyl)-2,2-dimethoxyacetate (PubChem CID 19797928) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl 2-(4-hexoxyphenyl)-2,2-dimethoxyacetate.

Molecular Properties

Compound Namemethyl 2-(4-hexoxyphenyl)-2,2-dimethoxyacetate
PubChem CID19797928
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namemethyl 2-(4-hexoxyphenyl)-2,2-dimethoxyacetate
SMILESCCCCCCOc1ccc(C(OC)(OC)C(=O)OC)cc1
InChIInChI=1S/C17H26O5/c1-5-6-7-8-13-22-15-11-9-14(10-12-15)17(20-3,21-4)16(18)19-2/h9-12H,5-8,13H2,1-4H3
InChIKeyPYYNHGUJTYHHGW-UHFFFAOYSA-N
XLogP3.26
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.26
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'}

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Related Compounds

1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
ethyl 2-(4-ethoxyphenyl)-2,2-dimethoxyacetate
CID 19797954
2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one
CID 59409741
4-heptoxy-N-methylbenzamide
CID 3291691
[4-(2-bromo-1-methoxy-1-oxopropan-2-yl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 19863158
N-(1-amino-2-methylpropan-2-yl)-4-pentoxybenzamide
CID 119524229
ethane;4-octoxybenzoic acid
CID 144740890
1,4-dipentoxybenzene
CID 18314717
methyl 2-[(4-butoxybenzoyl)amino]-2-methylpropanoate
CID 31922159
4-pentoxybenzohydrazide
CID 2727702
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-hexoxyphenyl)-2,2-dimethoxyacetate?
The IUPAC name of methyl 2-(4-hexoxyphenyl)-2,2-dimethoxyacetate (CID 19797928) is methyl 2-(4-hexoxyphenyl)-2,2-dimethoxyacetate.
What is the SMILES notation for methyl 2-(4-hexoxyphenyl)-2,2-dimethoxyacetate?
The canonical SMILES for methyl 2-(4-hexoxyphenyl)-2,2-dimethoxyacetate is CCCCCCOc1ccc(C(OC)(OC)C(=O)OC)cc1.
What is the InChIKey of methyl 2-(4-hexoxyphenyl)-2,2-dimethoxyacetate?
The InChIKey is PYYNHGUJTYHHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-5-6-7-8-13-22-15-11-9-14(10-12-15)17(20-3,21-4)16(18)19-2/h9-12H,5-8,13H2,1-4H3.
What are the key properties of methyl 2-(4-hexoxyphenyl)-2,2-dimethoxyacetate?
methyl 2-(4-hexoxyphenyl)-2,2-dimethoxyacetate has a molecular weight of 310.39 g/mol, XLogP of 3.26, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-hexoxyphenyl)-2,2-dimethoxyacetate is sourced from PubChem (CID 19797928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).