[3-[2-(3-hexadecoxypropoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate

C32H61NO5 — CID 166495485

IUPAC[3-[2-(3-hexadecoxypropoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate
SMILESCCCCCCCCCCCCCCCCOCCCOC(=O)CC1CCC(OC(=O)CCCN(C)C)C1
InChIInChI=1S/C32H61NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-36-25-19-26-37-32(35)28-29-21-22-30(27-29)38-31(34)20-18-23-33(2)3/h29-30H,4-28H2,1-3H3
InChIKeyBJPCMPYREBZBDY-UHFFFAOYSA-N
MW539.84 g/mol
LogP7.86
Rot. Bonds26

About [3-[2-(3-hexadecoxypropoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate

[3-[2-(3-hexadecoxypropoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate (PubChem CID 166495485) has the molecular formula C32H61NO5 and a molecular weight of 539.84 g/mol. Its IUPAC name is [3-[2-(3-hexadecoxypropoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[3-[2-(3-hexadecoxypropoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate
PubChem CID166495485
Molecular FormulaC32H61NO5
Molecular Weight539.84 g/mol
Exact Mass539.45
IUPAC Name[3-[2-(3-hexadecoxypropoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate
SMILESCCCCCCCCCCCCCCCCOCCCOC(=O)CC1CCC(OC(=O)CCCN(C)C)C1
InChIInChI=1S/C32H61NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-36-25-19-26-37-32(35)28-29-21-22-30(27-29)38-31(34)20-18-23-33(2)3/h29-30H,4-28H2,1-3H3
InChIKeyBJPCMPYREBZBDY-UHFFFAOYSA-N
XLogP7.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.84
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(1-aminononoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate
CID 155421238
butyl 4-(dimethylamino)butanoate
CID 89434908
dodecyl 3-(dimethylamino)propanoate
CID 11483031
3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate
CID 58163593
1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate
CID 176705048
hexadecyl 4-(2-decoxyethoxy)butanoate
CID 121470350
octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate
CID 121470527
tetradecyl 4-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470338
hexyl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469353
dodecyl 4-(2-decoxyethoxy)butanoate
CID 121469874
hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
CID 121469809
nonyl 4-(2-pentoxyethoxy)butanoate
CID 121470464

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-hexadecoxypropoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate?
The IUPAC name of [3-[2-(3-hexadecoxypropoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate (CID 166495485) is [3-[2-(3-hexadecoxypropoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [3-[2-(3-hexadecoxypropoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate?
The canonical SMILES for [3-[2-(3-hexadecoxypropoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate is CCCCCCCCCCCCCCCCOCCCOC(=O)CC1CCC(OC(=O)CCCN(C)C)C1.
What is the InChIKey of [3-[2-(3-hexadecoxypropoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate?
The InChIKey is BJPCMPYREBZBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-36-25-19-26-37-32(35)28-29-21-22-30(27-29)38-31(34)20-18-23-33(2)3/h29-30H,4-28H2,1-3H3.
What are the key properties of [3-[2-(3-hexadecoxypropoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate?
[3-[2-(3-hexadecoxypropoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate has a molecular weight of 539.84 g/mol, XLogP of 7.86, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-hexadecoxypropoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 166495485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).