[3-(4-hydroxybutoxy)-2-methoxypropyl] N-octadecan-3-ylcarbamate

C27H55NO5 — CID 57056483

IUPAC[3-(4-hydroxybutoxy)-2-methoxypropyl] N-octadecan-3-ylcarbamate
SMILESCCCCCCCCCCCCCCCC(CC)NC(=O)OCC(COCCCCO)OC
InChIInChI=1S/C27H55NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-25(5-2)28-27(30)33-24-26(31-3)23-32-22-19-18-21-29/h25-26,29H,4-24H2,1-3H3,(H,28,30)
InChIKeyIYJHKXYWELANAA-UHFFFAOYSA-N
MW473.74 g/mol
LogP6.78
Rot. Bonds25

About [3-(4-hydroxybutoxy)-2-methoxypropyl] N-octadecan-3-ylcarbamate

[3-(4-hydroxybutoxy)-2-methoxypropyl] N-octadecan-3-ylcarbamate (PubChem CID 57056483) has the molecular formula C27H55NO5 and a molecular weight of 473.74 g/mol. Its IUPAC name is [3-(4-hydroxybutoxy)-2-methoxypropyl] N-octadecan-3-ylcarbamate.

Molecular Properties

Compound Name[3-(4-hydroxybutoxy)-2-methoxypropyl] N-octadecan-3-ylcarbamate
PubChem CID57056483
Molecular FormulaC27H55NO5
Molecular Weight473.74 g/mol
Exact Mass473.41
IUPAC Name[3-(4-hydroxybutoxy)-2-methoxypropyl] N-octadecan-3-ylcarbamate
SMILESCCCCCCCCCCCCCCCC(CC)NC(=O)OCC(COCCCCO)OC
InChIInChI=1S/C27H55NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-25(5-2)28-27(30)33-24-26(31-3)23-32-22-19-18-21-29/h25-26,29H,4-24H2,1-3H3,(H,28,30)
InChIKeyIYJHKXYWELANAA-UHFFFAOYSA-N
XLogP6.78
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.74
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-hexadecoxy-3-methoxybutan-1-ol
CID 11393808
1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
methanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol
CID 71407762
12-methoxyoctadecan-1-ol
CID 18347175
ethyl N-[1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl]carbamate
CID 142645267
(2R)-3-hexadecoxy-2-methoxypropan-1-ol
CID 10065250
tert-butyl N-(7-hydroxyheptan-3-yl)carbamate
CID 142913941
3-(3-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol
CID 54387312
methane;1-(2-methoxybutoxy)hexadecane
CID 161162906
trihydroxy-[3-hydroxy-1-[(2S)-2-methoxy-3-octadecoxypropoxy]-2-oxopropyl]phosphanium
CID 56625254
(4S)-4-methoxyundecan-1-ol
CID 53329455
2,3-dimethoxypropyl N-(3-propoxypropyl)carbamate
CID 59185255

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxybutoxy)-2-methoxypropyl] N-octadecan-3-ylcarbamate?
The IUPAC name of [3-(4-hydroxybutoxy)-2-methoxypropyl] N-octadecan-3-ylcarbamate (CID 57056483) is [3-(4-hydroxybutoxy)-2-methoxypropyl] N-octadecan-3-ylcarbamate.
What is the SMILES notation for [3-(4-hydroxybutoxy)-2-methoxypropyl] N-octadecan-3-ylcarbamate?
The canonical SMILES for [3-(4-hydroxybutoxy)-2-methoxypropyl] N-octadecan-3-ylcarbamate is CCCCCCCCCCCCCCCC(CC)NC(=O)OCC(COCCCCO)OC.
What is the InChIKey of [3-(4-hydroxybutoxy)-2-methoxypropyl] N-octadecan-3-ylcarbamate?
The InChIKey is IYJHKXYWELANAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-25(5-2)28-27(30)33-24-26(31-3)23-32-22-19-18-21-29/h25-26,29H,4-24H2,1-3H3,(H,28,30).
What are the key properties of [3-(4-hydroxybutoxy)-2-methoxypropyl] N-octadecan-3-ylcarbamate?
[3-(4-hydroxybutoxy)-2-methoxypropyl] N-octadecan-3-ylcarbamate has a molecular weight of 473.74 g/mol, XLogP of 6.78, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxybutoxy)-2-methoxypropyl] N-octadecan-3-ylcarbamate is sourced from PubChem (CID 57056483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).