2-(1-adamantyl)ethyl 5-(2-hydroxyethylamino)pentyl carbonate

C20H35NO4 — CID 170693426

IUPAC2-(1-adamantyl)ethyl 5-(2-hydroxyethylamino)pentyl carbonate
SMILESO=C(OCCCCCNCCO)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H35NO4/c22-7-6-21-5-2-1-3-8-24-19(23)25-9-4-20-13-16-10-17(14-20)12-18(11-16)15-20/h16-18,21-22H,1-15H2
InChIKeyMTJLPIPXVYZOHZ-UHFFFAOYSA-N
MW353.50 g/mol
LogP3.50
Rot. Bonds11

About 2-(1-adamantyl)ethyl 5-(2-hydroxyethylamino)pentyl carbonate

2-(1-adamantyl)ethyl 5-(2-hydroxyethylamino)pentyl carbonate (PubChem CID 170693426) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is 2-(1-adamantyl)ethyl 5-(2-hydroxyethylamino)pentyl carbonate.

Molecular Properties

Compound Name2-(1-adamantyl)ethyl 5-(2-hydroxyethylamino)pentyl carbonate
PubChem CID170693426
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Name2-(1-adamantyl)ethyl 5-(2-hydroxyethylamino)pentyl carbonate
SMILESO=C(OCCCCCNCCO)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H35NO4/c22-7-6-21-5-2-1-3-8-24-19(23)25-9-4-20-13-16-10-17(14-20)12-18(11-16)15-20/h16-18,21-22H,1-15H2
InChIKeyMTJLPIPXVYZOHZ-UHFFFAOYSA-N
XLogP3.50
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 53.50
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

2-(1-adamantyl)ethyl 2-chloroacetate
CID 585346
bis[2-(1-adamantyl)ethyl] butanedioate
CID 91715234
bis(5-hydroxypentyl) carbonate
CID 54559104
6-(6-hydroxyhexoxycarbonyloxy)hexyl 6-hydroxyhexyl carbonate
CID 21031358
2-(1-adamantyl)ethyl N-ethylcarbamate
CID 5173684
2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid
CID 130402948
6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate
CID 67966971
4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate
CID 91715229
7-(1-adamantyl)heptanamide
CID 173130136
2-(1-adamantyl)ethoxymethanedithioic acid
CID 71681530
2-(8-prop-1-en-2-yloxyoctylamino)ethanol
CID 177029653
nonyl 8-(2-hydroxyethylamino)octanoate
CID 126697653

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)ethyl 5-(2-hydroxyethylamino)pentyl carbonate?
The IUPAC name of 2-(1-adamantyl)ethyl 5-(2-hydroxyethylamino)pentyl carbonate (CID 170693426) is 2-(1-adamantyl)ethyl 5-(2-hydroxyethylamino)pentyl carbonate.
What is the SMILES notation for 2-(1-adamantyl)ethyl 5-(2-hydroxyethylamino)pentyl carbonate?
The canonical SMILES for 2-(1-adamantyl)ethyl 5-(2-hydroxyethylamino)pentyl carbonate is O=C(OCCCCCNCCO)OCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)ethyl 5-(2-hydroxyethylamino)pentyl carbonate?
The InChIKey is MTJLPIPXVYZOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO4/c22-7-6-21-5-2-1-3-8-24-19(23)25-9-4-20-13-16-10-17(14-20)12-18(11-16)15-20/h16-18,21-22H,1-15H2.
What are the key properties of 2-(1-adamantyl)ethyl 5-(2-hydroxyethylamino)pentyl carbonate?
2-(1-adamantyl)ethyl 5-(2-hydroxyethylamino)pentyl carbonate has a molecular weight of 353.50 g/mol, XLogP of 3.50, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)ethyl 5-(2-hydroxyethylamino)pentyl carbonate is sourced from PubChem (CID 170693426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).