4-[bis(2-hydroxyethyl)amino]-5-hydroxy-4,5-dimethylhex-1-en-3-one

C12H23NO4 — CID 175057752

IUPAC4-[bis(2-hydroxyethyl)amino]-5-hydroxy-4,5-dimethylhex-1-en-3-one
SMILESC=CC(=O)C(C)(N(CCO)CCO)C(C)(C)O
InChIInChI=1S/C12H23NO4/c1-5-10(16)12(4,11(2,3)17)13(6-8-14)7-9-15/h5,14-15,17H,1,6-9H2,2-4H3
InChIKeyLAAQJHXMUJIGBS-UHFFFAOYSA-N
MW245.32 g/mol
LogP-0.44
Rot. Bonds8

About 4-[bis(2-hydroxyethyl)amino]-5-hydroxy-4,5-dimethylhex-1-en-3-one

4-[bis(2-hydroxyethyl)amino]-5-hydroxy-4,5-dimethylhex-1-en-3-one (PubChem CID 175057752) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-[bis(2-hydroxyethyl)amino]-5-hydroxy-4,5-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name4-[bis(2-hydroxyethyl)amino]-5-hydroxy-4,5-dimethylhex-1-en-3-one
PubChem CID175057752
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name4-[bis(2-hydroxyethyl)amino]-5-hydroxy-4,5-dimethylhex-1-en-3-one
SMILESC=CC(=O)C(C)(N(CCO)CCO)C(C)(C)O
InChIInChI=1S/C12H23NO4/c1-5-10(16)12(4,11(2,3)17)13(6-8-14)7-9-15/h5,14-15,17H,1,6-9H2,2-4H3
InChIKeyLAAQJHXMUJIGBS-UHFFFAOYSA-N
XLogP-0.44
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyethyl)-2-methyl-3-oxopent-4-enal
CID 174983406
N,N-bis(2-hydroxyethyl)prop-2-enamide;ethane
CID 176950380
4,4-difluoropent-1-en-3-one
CID 89392918
3-hydroxy-3-methyl-4-oxohex-5-enoic acid
CID 174505958
2-[tert-butyl(2-hydroxyethyl)amino]acetaldehyde
CID 91396061
2-cyano-N-(2-hydroxyethyl)-2-methyl-N-prop-2-enylpropanamide
CID 115776126
4-(diethylamino)-4-ethylhex-1-en-3-one
CID 79061518
4-hydroxy-5-[4-(2-hydroxyethyl)phenyl]-4-methylpent-1-en-3-one
CID 174967352
2-[ethyl(2-hydroxyethyl)amino]-2-methylpropanoyl chloride
CID 39254590
4,6-dihydroxy-4-methylhept-1-en-3-one
CID 174571199
ethane-1,1,1-triol;tris(prop-2-enoic acid)
CID 159443056
4-[amino(methyl)amino]-4-methylpent-1-en-3-one
CID 174600762

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxyethyl)amino]-5-hydroxy-4,5-dimethylhex-1-en-3-one?
The IUPAC name of 4-[bis(2-hydroxyethyl)amino]-5-hydroxy-4,5-dimethylhex-1-en-3-one (CID 175057752) is 4-[bis(2-hydroxyethyl)amino]-5-hydroxy-4,5-dimethylhex-1-en-3-one.
What is the SMILES notation for 4-[bis(2-hydroxyethyl)amino]-5-hydroxy-4,5-dimethylhex-1-en-3-one?
The canonical SMILES for 4-[bis(2-hydroxyethyl)amino]-5-hydroxy-4,5-dimethylhex-1-en-3-one is C=CC(=O)C(C)(N(CCO)CCO)C(C)(C)O.
What is the InChIKey of 4-[bis(2-hydroxyethyl)amino]-5-hydroxy-4,5-dimethylhex-1-en-3-one?
The InChIKey is LAAQJHXMUJIGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-5-10(16)12(4,11(2,3)17)13(6-8-14)7-9-15/h5,14-15,17H,1,6-9H2,2-4H3.
What are the key properties of 4-[bis(2-hydroxyethyl)amino]-5-hydroxy-4,5-dimethylhex-1-en-3-one?
4-[bis(2-hydroxyethyl)amino]-5-hydroxy-4,5-dimethylhex-1-en-3-one has a molecular weight of 245.32 g/mol, XLogP of -0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxyethyl)amino]-5-hydroxy-4,5-dimethylhex-1-en-3-one is sourced from PubChem (CID 175057752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).