1-[(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-3-propoxycyclohexen-1-yl]butan-1-one

C21H33FO3 — CID 118018312

IUPAC1-[(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-3-propoxycyclohexen-1-yl]butan-1-one
SMILESCCCO[C@H]1C=C(C(=O)CCC)C[C@@H](OCC)C1C1=CC[C@H](F)CC1
InChIInChI=1S/C21H33FO3/c1-4-7-18(23)16-13-19(24-6-3)21(20(14-16)25-12-5-2)15-8-10-17(22)11-9-15/h8,14,17,19-21H,4-7,9-13H2,1-3H3/t17-,19+,20-,21?/m0/s1
InChIKeyKAMDJFAHZOOWID-NHNNTYDRSA-N
MW352.49 g/mol
LogP4.95
Rot. Bonds9

About 1-[(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-3-propoxycyclohexen-1-yl]butan-1-one

1-[(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-3-propoxycyclohexen-1-yl]butan-1-one (PubChem CID 118018312) has the molecular formula C21H33FO3 and a molecular weight of 352.49 g/mol. Its IUPAC name is 1-[(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-3-propoxycyclohexen-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-3-propoxycyclohexen-1-yl]butan-1-one
PubChem CID118018312
Molecular FormulaC21H33FO3
Molecular Weight352.49 g/mol
Exact Mass352.24
IUPAC Name1-[(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-3-propoxycyclohexen-1-yl]butan-1-one
SMILESCCCO[C@H]1C=C(C(=O)CCC)C[C@@H](OCC)C1C1=CC[C@H](F)CC1
InChIInChI=1S/C21H33FO3/c1-4-7-18(23)16-13-19(24-6-3)21(20(14-16)25-12-5-2)15-8-10-17(22)11-9-15/h8,14,17,19-21H,4-7,9-13H2,1-3H3/t17-,19+,20-,21?/m0/s1
InChIKeyKAMDJFAHZOOWID-NHNNTYDRSA-N
XLogP4.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-3-propoxycyclohexen-1-yl]butan-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

[(8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate
CID 23624833
[(1R,2S,8aR)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-but-2-enoate
CID 162853160
[(1S,2S,8aS)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 162956301
1-(3,4-Dimethylcyclohex-3-en-1-yl)-4-[4-ethoxy-6-(4-fluorocyclohexen-1-yl)-2-propyloxan-2-yl]butan-1-one
CID 89708535
(4R,5R)-3,5-diethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene-1-carbaldehyde
CID 118018304
1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-propan-2-yloxycyclohexen-1-yl]propan-1-one
CID 118018398
[(5S,8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate
CID 163194505
methyl 2-[(3R,4R)-3-acetyloxy-6-oxo-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexen-1-yl]acetate
CID 21729013
4-(1-Ethoxyethyl)-2-(8-ethoxynonyl)cyclopent-2-en-1-one
CID 20515532
(4R)-4-(1-ethoxyethyl)-2-(8-ethoxynonyl)cyclopent-2-en-1-one
CID 53636450
(Z,5R)-7-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethyl]-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-5-propylnon-7-ene-1,6-dione
CID 70848513
(3R)-7-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylidene-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-3-(2-methylpropyl)heptane-1,4-dione
CID 89028122

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-3-propoxycyclohexen-1-yl]butan-1-one?
The IUPAC name of 1-[(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-3-propoxycyclohexen-1-yl]butan-1-one (CID 118018312) is 1-[(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-3-propoxycyclohexen-1-yl]butan-1-one.
What is the SMILES notation for 1-[(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-3-propoxycyclohexen-1-yl]butan-1-one?
The canonical SMILES for 1-[(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-3-propoxycyclohexen-1-yl]butan-1-one is CCCO[C@H]1C=C(C(=O)CCC)C[C@@H](OCC)C1C1=CC[C@H](F)CC1.
What is the InChIKey of 1-[(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-3-propoxycyclohexen-1-yl]butan-1-one?
The InChIKey is KAMDJFAHZOOWID-NHNNTYDRSA-N. The full InChI is InChI=1S/C21H33FO3/c1-4-7-18(23)16-13-19(24-6-3)21(20(14-16)25-12-5-2)15-8-10-17(22)11-9-15/h8,14,17,19-21H,4-7,9-13H2,1-3H3/t17-,19+,20-,21?/m0/s1.
What are the key properties of 1-[(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-3-propoxycyclohexen-1-yl]butan-1-one?
1-[(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-3-propoxycyclohexen-1-yl]butan-1-one has a molecular weight of 352.49 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-3-propoxycyclohexen-1-yl]butan-1-one is sourced from PubChem (CID 118018312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).