2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate

C27H45NO6 — CID 59203981

IUPAC2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate
SMILESO=C(OCCN(CCOC(=O)C1CCCCC1)CCOC(=O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C27H45NO6/c29-25(22-10-4-1-5-11-22)32-19-16-28(17-20-33-26(30)23-12-6-2-7-13-23)18-21-34-27(31)24-14-8-3-9-15-24/h22-24H,1-21H2
InChIKeyCYDSZNVOPRHLOW-UHFFFAOYSA-N
MW479.66 g/mol
LogP4.66
Rot. Bonds12

About 2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate

2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate (PubChem CID 59203981) has the molecular formula C27H45NO6 and a molecular weight of 479.66 g/mol. Its IUPAC name is 2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate
PubChem CID59203981
Molecular FormulaC27H45NO6
Molecular Weight479.66 g/mol
Exact Mass479.32
IUPAC Name2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate
SMILESO=C(OCCN(CCOC(=O)C1CCCCC1)CCOC(=O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C27H45NO6/c29-25(22-10-4-1-5-11-22)32-19-16-28(17-20-33-26(30)23-12-6-2-7-13-23)18-21-34-27(31)24-14-8-3-9-15-24/h22-24H,1-21H2
InChIKeyCYDSZNVOPRHLOW-UHFFFAOYSA-N
XLogP4.66
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.66
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-aminoethyl cyclohexanecarboxylate;hydrochloride
CID 67519694
3-bromopropyl cyclopentanecarboxylate
CID 10776091
[2-[2-(dimethylamino)ethoxy]-2-oxoethyl] cyclohexanecarboxylate
CID 167159691
2-(cyclohexanecarbonyloxy)ethanesulfonic acid
CID 59360397
2-propoxyethyl cyclohexanecarboxylate
CID 66700127
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
2-fluoroethyl cyclobutanecarboxylate
CID 45090053
lithium;hydride;pentyl cyclohexanecarboxylate
CID 173095553
1-O-[2-(dipropylamino)ethyl] 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate
CID 164933306
prop-2-enyl cyclododecanecarboxylate
CID 139624721
2-(2-methylbutanoyloxy)ethyl cyclohexanecarboxylate
CID 118048088
2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethyl cyclohexanecarboxylate
CID 70391446

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate?
The IUPAC name of 2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate (CID 59203981) is 2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate.
What is the SMILES notation for 2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate?
The canonical SMILES for 2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate is O=C(OCCN(CCOC(=O)C1CCCCC1)CCOC(=O)C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate?
The InChIKey is CYDSZNVOPRHLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO6/c29-25(22-10-4-1-5-11-22)32-19-16-28(17-20-33-26(30)23-12-6-2-7-13-23)18-21-34-27(31)24-14-8-3-9-15-24/h22-24H,1-21H2.
What are the key properties of 2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate?
2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate has a molecular weight of 479.66 g/mol, XLogP of 4.66, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate is sourced from PubChem (CID 59203981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).