(5-methyl-2-propan-2-ylcyclohexyl) 4-(dimethylamino)-4-hydroxybutanoate

C16H31NO3 — CID 174720403

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 4-(dimethylamino)-4-hydroxybutanoate
SMILESCC1CCC(C(C)C)C(OC(=O)CCC(O)N(C)C)C1
InChIInChI=1S/C16H31NO3/c1-11(2)13-7-6-12(3)10-14(13)20-16(19)9-8-15(18)17(4)5/h11-15,18H,6-10H2,1-5H3
InChIKeyWRKYTZRKXBCZML-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.65
Rot. Bonds6

About (5-methyl-2-propan-2-ylcyclohexyl) 4-(dimethylamino)-4-hydroxybutanoate

(5-methyl-2-propan-2-ylcyclohexyl) 4-(dimethylamino)-4-hydroxybutanoate (PubChem CID 174720403) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 4-(dimethylamino)-4-hydroxybutanoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 4-(dimethylamino)-4-hydroxybutanoate
PubChem CID174720403
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 4-(dimethylamino)-4-hydroxybutanoate
SMILESCC1CCC(C(C)C)C(OC(=O)CCC(O)N(C)C)C1
InChIInChI=1S/C16H31NO3/c1-11(2)13-7-6-12(3)10-14(13)20-16(19)9-8-15(18)17(4)5/h11-15,18H,6-10H2,1-5H3
InChIKeyWRKYTZRKXBCZML-UHFFFAOYSA-N
XLogP2.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (5-methyl-2-propan-2-ylcyclohexyl) 4-(dimethylamino)-4-hydroxybutanoate 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

1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate
CID 71049629
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate
CID 86341950
(5-methyl-2-propan-2-ylcyclohexyl) 5-hydroxyhexanoate
CID 155667718
bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid
CID 175337786
6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid
CID 59998551
6-[(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid
CID 91037889
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate
CID 18676664
4-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid
CID 159416480

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 4-(dimethylamino)-4-hydroxybutanoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 4-(dimethylamino)-4-hydroxybutanoate (CID 174720403) is (5-methyl-2-propan-2-ylcyclohexyl) 4-(dimethylamino)-4-hydroxybutanoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 4-(dimethylamino)-4-hydroxybutanoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 4-(dimethylamino)-4-hydroxybutanoate is CC1CCC(C(C)C)C(OC(=O)CCC(O)N(C)C)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 4-(dimethylamino)-4-hydroxybutanoate?
The InChIKey is WRKYTZRKXBCZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-11(2)13-7-6-12(3)10-14(13)20-16(19)9-8-15(18)17(4)5/h11-15,18H,6-10H2,1-5H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 4-(dimethylamino)-4-hydroxybutanoate?
(5-methyl-2-propan-2-ylcyclohexyl) 4-(dimethylamino)-4-hydroxybutanoate has a molecular weight of 285.43 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 4-(dimethylamino)-4-hydroxybutanoate is sourced from PubChem (CID 174720403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).