1-[(3R,4R,5S)-5-amino-4-methyl-3-pentan-3-yloxycyclohexen-1-yl]heptan-1-one

C19H35NO2 — CID 126608531

IUPAC1-[(3R,4R,5S)-5-amino-4-methyl-3-pentan-3-yloxycyclohexen-1-yl]heptan-1-one
SMILESCCCCCCC(=O)C1=C[C@@H](OC(CC)CC)[C@H](C)[C@@H](N)C1
InChIInChI=1S/C19H35NO2/c1-5-8-9-10-11-18(21)15-12-17(20)14(4)19(13-15)22-16(6-2)7-3/h13-14,16-17,19H,5-12,20H2,1-4H3/t14-,17+,19-/m1/s1
InChIKeyAIGJWQSZNQZWQB-DKSSEZFCSA-N
MW309.49 g/mol
LogP4.39
Rot. Bonds10

About 1-[(3R,4R,5S)-5-amino-4-methyl-3-pentan-3-yloxycyclohexen-1-yl]heptan-1-one

1-[(3R,4R,5S)-5-amino-4-methyl-3-pentan-3-yloxycyclohexen-1-yl]heptan-1-one (PubChem CID 126608531) has the molecular formula C19H35NO2 and a molecular weight of 309.49 g/mol. Its IUPAC name is 1-[(3R,4R,5S)-5-amino-4-methyl-3-pentan-3-yloxycyclohexen-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-[(3R,4R,5S)-5-amino-4-methyl-3-pentan-3-yloxycyclohexen-1-yl]heptan-1-one
PubChem CID126608531
Molecular FormulaC19H35NO2
Molecular Weight309.49 g/mol
Exact Mass309.27
IUPAC Name1-[(3R,4R,5S)-5-amino-4-methyl-3-pentan-3-yloxycyclohexen-1-yl]heptan-1-one
SMILESCCCCCCC(=O)C1=C[C@@H](OC(CC)CC)[C@H](C)[C@@H](N)C1
InChIInChI=1S/C19H35NO2/c1-5-8-9-10-11-18(21)15-12-17(20)14(4)19(13-15)22-16(6-2)7-3/h13-14,16-17,19H,5-12,20H2,1-4H3/t14-,17+,19-/m1/s1
InChIKeyAIGJWQSZNQZWQB-DKSSEZFCSA-N
XLogP4.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3R,4R,5S)-5-amino-4-methyl-3-pentan-3-yloxycyclohexen-1-yl]heptan-1-one 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

ethyl (3R,4R,5R)-4-amino-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90369391
ethyl 5-amino-4-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;dihydrochloride
CID 171150102
octadecanoyloxymethyl (3R,4R,5S)-4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 175204079
(3R,4R,5S)-4-[[5-(diaminomethylideneamino)-4-fluorohexadecanoyl]amino]-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 130364107
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;formic acid
CID 175155006
(3R,4R,5S)-4-[acetyl(ethyl)amino]-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid;phosphoric acid
CID 66921999
(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-(trifluoromethylsulfonyl)cyclohexene-1-carboxamide
CID 118722038
1-(cyclopenten-1-yl)tridecan-1-one
CID 103448100
ethyl (1R,5R,6R)-7-tert-butyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 134990133
[(3S,4R,5S)-4,5-dimethyl-3-pentan-3-yloxycyclohexen-1-yl]-ethoxyphosphinic acid
CID 143771112
4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid
CID 22209881
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R,5S)-5-amino-4-methyl-3-pentan-3-yloxycyclohexen-1-yl]heptan-1-one?
The IUPAC name of 1-[(3R,4R,5S)-5-amino-4-methyl-3-pentan-3-yloxycyclohexen-1-yl]heptan-1-one (CID 126608531) is 1-[(3R,4R,5S)-5-amino-4-methyl-3-pentan-3-yloxycyclohexen-1-yl]heptan-1-one.
What is the SMILES notation for 1-[(3R,4R,5S)-5-amino-4-methyl-3-pentan-3-yloxycyclohexen-1-yl]heptan-1-one?
The canonical SMILES for 1-[(3R,4R,5S)-5-amino-4-methyl-3-pentan-3-yloxycyclohexen-1-yl]heptan-1-one is CCCCCCC(=O)C1=C[C@@H](OC(CC)CC)[C@H](C)[C@@H](N)C1.
What is the InChIKey of 1-[(3R,4R,5S)-5-amino-4-methyl-3-pentan-3-yloxycyclohexen-1-yl]heptan-1-one?
The InChIKey is AIGJWQSZNQZWQB-DKSSEZFCSA-N. The full InChI is InChI=1S/C19H35NO2/c1-5-8-9-10-11-18(21)15-12-17(20)14(4)19(13-15)22-16(6-2)7-3/h13-14,16-17,19H,5-12,20H2,1-4H3/t14-,17+,19-/m1/s1.
What are the key properties of 1-[(3R,4R,5S)-5-amino-4-methyl-3-pentan-3-yloxycyclohexen-1-yl]heptan-1-one?
1-[(3R,4R,5S)-5-amino-4-methyl-3-pentan-3-yloxycyclohexen-1-yl]heptan-1-one has a molecular weight of 309.49 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R,5S)-5-amino-4-methyl-3-pentan-3-yloxycyclohexen-1-yl]heptan-1-one is sourced from PubChem (CID 126608531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).