2-[2-[6-[9-(2,6,6-trimethylcyclohexen-1-yl)nonylamino]hexylamino]ethoxy]ethyl 2-oxoacetate

C30H56N2O4 — CID 141358512

IUPAC2-[2-[6-[9-(2,6,6-trimethylcyclohexen-1-yl)nonylamino]hexylamino]ethoxy]ethyl 2-oxoacetate
SMILESCC1=C(CCCCCCCCCNCCCCCCNCCOCCOC(=O)C=O)C(C)(C)CCC1
InChIInChI=1S/C30H56N2O4/c1-27-16-15-18-30(2,3)28(27)17-11-7-5-4-6-8-12-19-31-20-13-9-10-14-21-32-22-23-35-24-25-36-29(34)26-33/h26,31-32H,4-25H2,1-3H3
InChIKeyRTSKNMRIBKHLKC-UHFFFAOYSA-N
MW508.79 g/mol
LogP6.13
Rot. Bonds24

About 2-[2-[6-[9-(2,6,6-trimethylcyclohexen-1-yl)nonylamino]hexylamino]ethoxy]ethyl 2-oxoacetate

2-[2-[6-[9-(2,6,6-trimethylcyclohexen-1-yl)nonylamino]hexylamino]ethoxy]ethyl 2-oxoacetate (PubChem CID 141358512) has the molecular formula C30H56N2O4 and a molecular weight of 508.79 g/mol. Its IUPAC name is 2-[2-[6-[9-(2,6,6-trimethylcyclohexen-1-yl)nonylamino]hexylamino]ethoxy]ethyl 2-oxoacetate.

Molecular Properties

Compound Name2-[2-[6-[9-(2,6,6-trimethylcyclohexen-1-yl)nonylamino]hexylamino]ethoxy]ethyl 2-oxoacetate
PubChem CID141358512
Molecular FormulaC30H56N2O4
Molecular Weight508.79 g/mol
Exact Mass508.42
IUPAC Name2-[2-[6-[9-(2,6,6-trimethylcyclohexen-1-yl)nonylamino]hexylamino]ethoxy]ethyl 2-oxoacetate
SMILESCC1=C(CCCCCCCCCNCCCCCCNCCOCCOC(=O)C=O)C(C)(C)CCC1
InChIInChI=1S/C30H56N2O4/c1-27-16-15-18-30(2,3)28(27)17-11-7-5-4-6-8-12-19-31-20-13-9-10-14-21-32-22-23-35-24-25-36-29(34)26-33/h26,31-32H,4-25H2,1-3H3
InChIKeyRTSKNMRIBKHLKC-UHFFFAOYSA-N
XLogP6.13
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.79
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[6-[9-(2,6,6-trimethylcyclohexen-1-yl)nonylamino]hexylamino]ethoxy]ethyl 2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate
CID 102509392
N-[(5S)-6-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxo-5-[9-(2,6,6-trimethylcyclohexen-1-yl)nonanoylamino]hexyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nonanamide
CID 89285376
[3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine
CID 91120791
N-methyl-2-(2,6,6-trimethylcyclohexen-1-yl)ethanamine
CID 168884259
ethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid
CID 158859866
[(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate
CID 15895494
2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)-2-trimethylsilyloxybutanal
CID 10979376
[(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate
CID 71553169
3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal
CID 141476542
fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate
CID 145154298
(E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal
CID 15381898
[(Z)-1-carboxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl]oxy-diethoxyphosphanium
CID 173310102

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[9-(2,6,6-trimethylcyclohexen-1-yl)nonylamino]hexylamino]ethoxy]ethyl 2-oxoacetate?
The IUPAC name of 2-[2-[6-[9-(2,6,6-trimethylcyclohexen-1-yl)nonylamino]hexylamino]ethoxy]ethyl 2-oxoacetate (CID 141358512) is 2-[2-[6-[9-(2,6,6-trimethylcyclohexen-1-yl)nonylamino]hexylamino]ethoxy]ethyl 2-oxoacetate.
What is the SMILES notation for 2-[2-[6-[9-(2,6,6-trimethylcyclohexen-1-yl)nonylamino]hexylamino]ethoxy]ethyl 2-oxoacetate?
The canonical SMILES for 2-[2-[6-[9-(2,6,6-trimethylcyclohexen-1-yl)nonylamino]hexylamino]ethoxy]ethyl 2-oxoacetate is CC1=C(CCCCCCCCCNCCCCCCNCCOCCOC(=O)C=O)C(C)(C)CCC1.
What is the InChIKey of 2-[2-[6-[9-(2,6,6-trimethylcyclohexen-1-yl)nonylamino]hexylamino]ethoxy]ethyl 2-oxoacetate?
The InChIKey is RTSKNMRIBKHLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N2O4/c1-27-16-15-18-30(2,3)28(27)17-11-7-5-4-6-8-12-19-31-20-13-9-10-14-21-32-22-23-35-24-25-36-29(34)26-33/h26,31-32H,4-25H2,1-3H3.
What are the key properties of 2-[2-[6-[9-(2,6,6-trimethylcyclohexen-1-yl)nonylamino]hexylamino]ethoxy]ethyl 2-oxoacetate?
2-[2-[6-[9-(2,6,6-trimethylcyclohexen-1-yl)nonylamino]hexylamino]ethoxy]ethyl 2-oxoacetate has a molecular weight of 508.79 g/mol, XLogP of 6.13, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[9-(2,6,6-trimethylcyclohexen-1-yl)nonylamino]hexylamino]ethoxy]ethyl 2-oxoacetate is sourced from PubChem (CID 141358512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).