2,3,3a,4,5,6,7,7a-octahydro-1H-indene;ethyl 3-(4-ethoxycyclohexyl)prop-2-ynoate;hydroxylamine

C22H39NO4 — CID 123311958

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indene;ethyl 3-(4-ethoxycyclohexyl)prop-2-ynoate;hydroxylamine
SMILESC1CCC2CCCC2C1.CCOC(=O)C#CC1CCC(OCC)CC1.NO
InChIInChI=1S/C13H20O3.C9H16.H3NO/c1-3-15-12-8-5-11(6-9-12)7-10-13(14)16-4-2;1-2-5-9-7-3-6-8(9)4-1;1-2/h11-12H,3-6,8-9H2,1-2H3;8-9H,1-7H2;2H,1H2
InChIKeyPLYJMLIJAFMJFA-UHFFFAOYSA-N
MW381.56 g/mol
LogP4.46
Rot. Bonds3

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;ethyl 3-(4-ethoxycyclohexyl)prop-2-ynoate;hydroxylamine

2,3,3a,4,5,6,7,7a-octahydro-1H-indene;ethyl 3-(4-ethoxycyclohexyl)prop-2-ynoate;hydroxylamine (PubChem CID 123311958) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;ethyl 3-(4-ethoxycyclohexyl)prop-2-ynoate;hydroxylamine.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indene;ethyl 3-(4-ethoxycyclohexyl)prop-2-ynoate;hydroxylamine
PubChem CID123311958
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indene;ethyl 3-(4-ethoxycyclohexyl)prop-2-ynoate;hydroxylamine
SMILESC1CCC2CCCC2C1.CCOC(=O)C#CC1CCC(OCC)CC1.NO
InChIInChI=1S/C13H20O3.C9H16.H3NO/c1-3-15-12-8-5-11(6-9-12)7-10-13(14)16-4-2;1-2-5-9-7-3-6-8(9)4-1;1-2/h11-12H,3-6,8-9H2,1-2H3;8-9H,1-7H2;2H,1H2
InChIKeyPLYJMLIJAFMJFA-UHFFFAOYSA-N
XLogP4.46
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-spiro[2.4]heptan-7-ylprop-2-ynoate
CID 165466389
ethoxycyclooctane
CID 13427982
azane;ethoxycyclooctane
CID 70271275
ethyl 3-(1-hydroxycyclobutyl)prop-2-ynoate
CID 15542532
3-cyclopropylprop-2-ynyl ethyl carbonate
CID 164513829
ethyl 4-(4-ethoxypiperidin-1-yl)-4-oxobutanoate
CID 61150674
ethyl 4-(cyclohexylcarbamoyloxy)but-2-ynoate
CID 13343298
ethyl (E)-5-cyclopropyl-3-fluoro-2-phenylpent-2-en-4-ynoate
CID 155933285
cyclobutyl-(3-ethoxypiperidin-1-yl)methanone
CID 46153649
ethyl (2R)-5-cyclohexyl-2-hydroxypent-4-ynoate
CID 15506006
ethyl 8-cyclohexyl-8-oxooctanoate
CID 24727431
ethyl 5,5-dimethyl-4-oxohex-2-ynoate
CID 71445796

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;ethyl 3-(4-ethoxycyclohexyl)prop-2-ynoate;hydroxylamine?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;ethyl 3-(4-ethoxycyclohexyl)prop-2-ynoate;hydroxylamine (CID 123311958) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;ethyl 3-(4-ethoxycyclohexyl)prop-2-ynoate;hydroxylamine.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;ethyl 3-(4-ethoxycyclohexyl)prop-2-ynoate;hydroxylamine?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;ethyl 3-(4-ethoxycyclohexyl)prop-2-ynoate;hydroxylamine is C1CCC2CCCC2C1.CCOC(=O)C#CC1CCC(OCC)CC1.NO.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;ethyl 3-(4-ethoxycyclohexyl)prop-2-ynoate;hydroxylamine?
The InChIKey is PLYJMLIJAFMJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3.C9H16.H3NO/c1-3-15-12-8-5-11(6-9-12)7-10-13(14)16-4-2;1-2-5-9-7-3-6-8(9)4-1;1-2/h11-12H,3-6,8-9H2,1-2H3;8-9H,1-7H2;2H,1H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;ethyl 3-(4-ethoxycyclohexyl)prop-2-ynoate;hydroxylamine?
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;ethyl 3-(4-ethoxycyclohexyl)prop-2-ynoate;hydroxylamine has a molecular weight of 381.56 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;ethyl 3-(4-ethoxycyclohexyl)prop-2-ynoate;hydroxylamine is sourced from PubChem (CID 123311958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).