[1-[2-butoxyethyl(methyl)amino]-3-dodecoxypropan-2-yl] dodecanoate

C34H69NO4 — CID 168858042

IUPAC[1-[2-butoxyethyl(methyl)amino]-3-dodecoxypropan-2-yl] dodecanoate
SMILESCCCCCCCCCCCCOCC(CN(C)CCOCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C34H69NO4/c1-5-8-11-13-15-17-19-21-23-25-29-38-32-33(31-35(4)27-30-37-28-10-7-3)39-34(36)26-24-22-20-18-16-14-12-9-6-2/h33H,5-32H2,1-4H3
InChIKeyZXAONYJCQQZWMU-UHFFFAOYSA-N
MW555.93 g/mol
LogP9.51
Rot. Bonds32

About [1-[2-butoxyethyl(methyl)amino]-3-dodecoxypropan-2-yl] dodecanoate

[1-[2-butoxyethyl(methyl)amino]-3-dodecoxypropan-2-yl] dodecanoate (PubChem CID 168858042) has the molecular formula C34H69NO4 and a molecular weight of 555.93 g/mol. Its IUPAC name is [1-[2-butoxyethyl(methyl)amino]-3-dodecoxypropan-2-yl] dodecanoate.

Molecular Properties

Compound Name[1-[2-butoxyethyl(methyl)amino]-3-dodecoxypropan-2-yl] dodecanoate
PubChem CID168858042
Molecular FormulaC34H69NO4
Molecular Weight555.93 g/mol
Exact Mass555.52
IUPAC Name[1-[2-butoxyethyl(methyl)amino]-3-dodecoxypropan-2-yl] dodecanoate
SMILESCCCCCCCCCCCCOCC(CN(C)CCOCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C34H69NO4/c1-5-8-11-13-15-17-19-21-23-25-29-38-32-33(31-35(4)27-30-37-28-10-7-3)39-34(36)26-24-22-20-18-16-14-12-9-6-2/h33H,5-32H2,1-4H3
InChIKeyZXAONYJCQQZWMU-UHFFFAOYSA-N
XLogP9.51
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.93
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-dodecoxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] pentanoate
CID 170031005
1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
[3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate
CID 87500824
(1-dodecoxy-3-hydroxypropan-2-yl) decanoate
CID 86209450
(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate
CID 10367472
(1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate
CID 11102286
[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
heptadecan-9-yl 8-[[(2R)-2-hydroxypropyl]-(7-nonoxyheptyl)amino]octanoate
CID 167036793
[7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate
CID 175624363
triethyl-(2-octadecanoyloxy-3-tetradecoxypropyl)azanium
CID 154637094

Frequently Asked Questions

What is the IUPAC name of [1-[2-butoxyethyl(methyl)amino]-3-dodecoxypropan-2-yl] dodecanoate?
The IUPAC name of [1-[2-butoxyethyl(methyl)amino]-3-dodecoxypropan-2-yl] dodecanoate (CID 168858042) is [1-[2-butoxyethyl(methyl)amino]-3-dodecoxypropan-2-yl] dodecanoate.
What is the SMILES notation for [1-[2-butoxyethyl(methyl)amino]-3-dodecoxypropan-2-yl] dodecanoate?
The canonical SMILES for [1-[2-butoxyethyl(methyl)amino]-3-dodecoxypropan-2-yl] dodecanoate is CCCCCCCCCCCCOCC(CN(C)CCOCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [1-[2-butoxyethyl(methyl)amino]-3-dodecoxypropan-2-yl] dodecanoate?
The InChIKey is ZXAONYJCQQZWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H69NO4/c1-5-8-11-13-15-17-19-21-23-25-29-38-32-33(31-35(4)27-30-37-28-10-7-3)39-34(36)26-24-22-20-18-16-14-12-9-6-2/h33H,5-32H2,1-4H3.
What are the key properties of [1-[2-butoxyethyl(methyl)amino]-3-dodecoxypropan-2-yl] dodecanoate?
[1-[2-butoxyethyl(methyl)amino]-3-dodecoxypropan-2-yl] dodecanoate has a molecular weight of 555.93 g/mol, XLogP of 9.51, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-butoxyethyl(methyl)amino]-3-dodecoxypropan-2-yl] dodecanoate is sourced from PubChem (CID 168858042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).