[1-dodecoxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] pentanoate

C23H47NO4 — CID 170031005

IUPAC[1-dodecoxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] pentanoate
SMILESCCCCCCCCCCCCOCC(CN(C)CCO)OC(=O)CCCC
InChIInChI=1S/C23H47NO4/c1-4-6-8-9-10-11-12-13-14-15-19-27-21-22(20-24(3)17-18-25)28-23(26)16-7-5-2/h22,25H,4-21H2,1-3H3
InChIKeyZGRWXWLQODLUKX-UHFFFAOYSA-N
MW401.63 g/mol
LogP4.95
Rot. Bonds21

About [1-dodecoxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] pentanoate

[1-dodecoxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] pentanoate (PubChem CID 170031005) has the molecular formula C23H47NO4 and a molecular weight of 401.63 g/mol. Its IUPAC name is [1-dodecoxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] pentanoate.

Molecular Properties

Compound Name[1-dodecoxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] pentanoate
PubChem CID170031005
Molecular FormulaC23H47NO4
Molecular Weight401.63 g/mol
Exact Mass401.35
IUPAC Name[1-dodecoxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] pentanoate
SMILESCCCCCCCCCCCCOCC(CN(C)CCO)OC(=O)CCCC
InChIInChI=1S/C23H47NO4/c1-4-6-8-9-10-11-12-13-14-15-19-27-21-22(20-24(3)17-18-25)28-23(26)16-7-5-2/h22,25H,4-21H2,1-3H3
InChIKeyZGRWXWLQODLUKX-UHFFFAOYSA-N
XLogP4.95
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.63
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[2-butoxyethyl(methyl)amino]-3-dodecoxypropan-2-yl] dodecanoate
CID 168858042
[3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate
CID 87500824
[7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate
CID 175624363
1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate
CID 175624418
1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
1-[2-hydroxyethyl(methyl)amino]-3-tetradecoxypropan-2-ol
CID 19694651
(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate
CID 10367472
(1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate
CID 11102286
(1-dodecoxy-3-hydroxypropan-2-yl) decanoate
CID 86209450
8-O-[1-[8-(dioctylamino)-8-oxooctanoyl]oxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] 1-O-heptadecan-9-yl octanedioate
CID 175624395
[(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate
CID 87845035

Frequently Asked Questions

What is the IUPAC name of [1-dodecoxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] pentanoate?
The IUPAC name of [1-dodecoxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] pentanoate (CID 170031005) is [1-dodecoxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] pentanoate.
What is the SMILES notation for [1-dodecoxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] pentanoate?
The canonical SMILES for [1-dodecoxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] pentanoate is CCCCCCCCCCCCOCC(CN(C)CCO)OC(=O)CCCC.
What is the InChIKey of [1-dodecoxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] pentanoate?
The InChIKey is ZGRWXWLQODLUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO4/c1-4-6-8-9-10-11-12-13-14-15-19-27-21-22(20-24(3)17-18-25)28-23(26)16-7-5-2/h22,25H,4-21H2,1-3H3.
What are the key properties of [1-dodecoxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] pentanoate?
[1-dodecoxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] pentanoate has a molecular weight of 401.63 g/mol, XLogP of 4.95, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-dodecoxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] pentanoate is sourced from PubChem (CID 170031005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).