(4-pentylcyclohexyl) 7-[2-hydroxyethyl(propyl)amino]heptanoate

C23H45NO3 — CID 129232936

IUPAC(4-pentylcyclohexyl) 7-[2-hydroxyethyl(propyl)amino]heptanoate
SMILESCCCCCC1CCC(OC(=O)CCCCCCN(CCC)CCO)CC1
InChIInChI=1S/C23H45NO3/c1-3-5-8-11-21-13-15-22(16-14-21)27-23(26)12-9-6-7-10-18-24(17-4-2)19-20-25/h21-22,25H,3-20H2,1-2H3
InChIKeyVFQROTSKJMQGKO-UHFFFAOYSA-N
MW383.62 g/mol
LogP5.32
Rot. Bonds16

About (4-pentylcyclohexyl) 7-[2-hydroxyethyl(propyl)amino]heptanoate

(4-pentylcyclohexyl) 7-[2-hydroxyethyl(propyl)amino]heptanoate (PubChem CID 129232936) has the molecular formula C23H45NO3 and a molecular weight of 383.62 g/mol. Its IUPAC name is (4-pentylcyclohexyl) 7-[2-hydroxyethyl(propyl)amino]heptanoate.

Molecular Properties

Compound Name(4-pentylcyclohexyl) 7-[2-hydroxyethyl(propyl)amino]heptanoate
PubChem CID129232936
Molecular FormulaC23H45NO3
Molecular Weight383.62 g/mol
Exact Mass383.34
IUPAC Name(4-pentylcyclohexyl) 7-[2-hydroxyethyl(propyl)amino]heptanoate
SMILESCCCCCC1CCC(OC(=O)CCCCCCN(CCC)CCO)CC1
InChIInChI=1S/C23H45NO3/c1-3-5-8-11-21-13-15-22(16-14-21)27-23(26)12-9-6-7-10-18-24(17-4-2)19-20-25/h21-22,25H,3-20H2,1-2H3
InChIKeyVFQROTSKJMQGKO-UHFFFAOYSA-N
XLogP5.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methoxymethane;(4-pentylcyclohexyl) 6-[2-hydroxyethyl(octyl)amino]hexanoate;propane
CID 145328511
hexyl 8-[(8-cyclopentadecyloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278476
cyclopentadecyl 8-[2-hydroxyethyl-(6-nonoxy-6-oxohexyl)amino]octanoate
CID 166560277
hexyl 8-[[8-(4-cyclohexylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 155278487
cyclopropyl decanoate
CID 154321154
ethane;ethenol;formic acid;2-[hexadecyl-[5-(4-pentylcyclohexyl)pentyl]amino]ethanol
CID 176570765
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
3-pentyloctyl 8-[[8-(3-hexyl-4-pentylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 177221731
heptadecan-9-yl 8-[(4-decan-2-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(4-oxo-4-pentadecan-7-yloxybutyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[4-oxo-4-(4-pentylcyclohexyl)oxybutyl]amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[6-oxo-6-(4-pentylcyclohexyl)oxyhexyl]amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(4-oxo-4-tetradecan-6-yloxybutyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(4-oxo-4-undecan-3-yloxybutyl)amino]octanoate;nonyl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162231426
heptadecan-9-yl 8-[2-hydroxyethyl-[8-(7-methoxy-7-oxoheptoxy)-8-oxooctyl]amino]-2-methyloctanoate;heptyl 10-[[6-(4-butylcyclohexyl)oxy-6-oxohexyl]-(2-hydroxyethyl)amino]decanoate;heptyl 10-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]decanoate;methyl 7-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoyloxy]octanoate;nonyl 8-[[8-(4-butylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 162015070
3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate
CID 178085117
[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate
CID 70424682

Frequently Asked Questions

What is the IUPAC name of (4-pentylcyclohexyl) 7-[2-hydroxyethyl(propyl)amino]heptanoate?
The IUPAC name of (4-pentylcyclohexyl) 7-[2-hydroxyethyl(propyl)amino]heptanoate (CID 129232936) is (4-pentylcyclohexyl) 7-[2-hydroxyethyl(propyl)amino]heptanoate.
What is the SMILES notation for (4-pentylcyclohexyl) 7-[2-hydroxyethyl(propyl)amino]heptanoate?
The canonical SMILES for (4-pentylcyclohexyl) 7-[2-hydroxyethyl(propyl)amino]heptanoate is CCCCCC1CCC(OC(=O)CCCCCCN(CCC)CCO)CC1.
What is the InChIKey of (4-pentylcyclohexyl) 7-[2-hydroxyethyl(propyl)amino]heptanoate?
The InChIKey is VFQROTSKJMQGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO3/c1-3-5-8-11-21-13-15-22(16-14-21)27-23(26)12-9-6-7-10-18-24(17-4-2)19-20-25/h21-22,25H,3-20H2,1-2H3.
What are the key properties of (4-pentylcyclohexyl) 7-[2-hydroxyethyl(propyl)amino]heptanoate?
(4-pentylcyclohexyl) 7-[2-hydroxyethyl(propyl)amino]heptanoate has a molecular weight of 383.62 g/mol, XLogP of 5.32, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylcyclohexyl) 7-[2-hydroxyethyl(propyl)amino]heptanoate is sourced from PubChem (CID 129232936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).