2-dodecoxy-1,1-dimethoxyethanamine;2-hydroxybenzoic acid

C23H41NO6 — CID 173393601

IUPAC2-dodecoxy-1,1-dimethoxyethanamine;2-hydroxybenzoic acid
SMILESCCCCCCCCCCCCOCC(N)(OC)OC.O=C(O)c1ccccc1O
InChIInChI=1S/C16H35NO3.C7H6O3/c1-4-5-6-7-8-9-10-11-12-13-14-20-15-16(17,18-2)19-3;8-6-4-2-1-3-5(6)7(9)10/h4-15,17H2,1-3H3;1-4,8H,(H,9,10)
InChIKeyMLGPIUMDZCIIHL-UHFFFAOYSA-N
MW427.58 g/mol
LogP4.92
Rot. Bonds16

About 2-dodecoxy-1,1-dimethoxyethanamine;2-hydroxybenzoic acid

2-dodecoxy-1,1-dimethoxyethanamine;2-hydroxybenzoic acid (PubChem CID 173393601) has the molecular formula C23H41NO6 and a molecular weight of 427.58 g/mol. Its IUPAC name is 2-dodecoxy-1,1-dimethoxyethanamine;2-hydroxybenzoic acid.

Molecular Properties

Compound Name2-dodecoxy-1,1-dimethoxyethanamine;2-hydroxybenzoic acid
PubChem CID173393601
Molecular FormulaC23H41NO6
Molecular Weight427.58 g/mol
Exact Mass427.29
IUPAC Name2-dodecoxy-1,1-dimethoxyethanamine;2-hydroxybenzoic acid
SMILESCCCCCCCCCCCCOCC(N)(OC)OC.O=C(O)c1ccccc1O
InChIInChI=1S/C16H35NO3.C7H6O3/c1-4-5-6-7-8-9-10-11-12-13-14-20-15-16(17,18-2)19-3;8-6-4-2-1-3-5(6)7(9)10/h4-15,17H2,1-3H3;1-4,8H,(H,9,10)
InChIKeyMLGPIUMDZCIIHL-UHFFFAOYSA-N
XLogP4.92
TPSA111.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-butoxybutane;2-hydroxybenzoic acid
CID 160692059
docosane;2-hydroxybenzoic acid
CID 161423500
docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
CID 67727649
(E)-but-2-enoic acid;1-dodecoxydodecane;2-hydroxybenzoic acid;prop-2-enoic acid
CID 70579662
2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
CID 141493838
2-hydroxybenzoic acid;octyl nitrite
CID 160599086
benzoic acid;1-pentoxypentane
CID 70815519
icosyl 2-hydroxybenzoate
CID 19044963
hexacosyl 2-hydroxybenzoate
CID 19044965
hexyl 2-hydroxybenzoate
CID 22629
butan-1-amine;2-hydroxybenzoic acid
CID 173067655
2-(3-pentoxypropoxy)benzoic acid
CID 63074508

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-1,1-dimethoxyethanamine;2-hydroxybenzoic acid?
The IUPAC name of 2-dodecoxy-1,1-dimethoxyethanamine;2-hydroxybenzoic acid (CID 173393601) is 2-dodecoxy-1,1-dimethoxyethanamine;2-hydroxybenzoic acid.
What is the SMILES notation for 2-dodecoxy-1,1-dimethoxyethanamine;2-hydroxybenzoic acid?
The canonical SMILES for 2-dodecoxy-1,1-dimethoxyethanamine;2-hydroxybenzoic acid is CCCCCCCCCCCCOCC(N)(OC)OC.O=C(O)c1ccccc1O.
What is the InChIKey of 2-dodecoxy-1,1-dimethoxyethanamine;2-hydroxybenzoic acid?
The InChIKey is MLGPIUMDZCIIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NO3.C7H6O3/c1-4-5-6-7-8-9-10-11-12-13-14-20-15-16(17,18-2)19-3;8-6-4-2-1-3-5(6)7(9)10/h4-15,17H2,1-3H3;1-4,8H,(H,9,10).
What are the key properties of 2-dodecoxy-1,1-dimethoxyethanamine;2-hydroxybenzoic acid?
2-dodecoxy-1,1-dimethoxyethanamine;2-hydroxybenzoic acid has a molecular weight of 427.58 g/mol, XLogP of 4.92, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-1,1-dimethoxyethanamine;2-hydroxybenzoic acid is sourced from PubChem (CID 173393601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).