(4R,5R)-3,5-diethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene-1-carbaldehyde

C17H25FO3 — CID 118018304

IUPAC(4R,5R)-3,5-diethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene-1-carbaldehyde
SMILESCCOC1C=C(C=O)C[C@@H](OCC)[C@H]1C1=CC[C@H](F)CC1
InChIInChI=1S/C17H25FO3/c1-3-20-15-9-12(11-19)10-16(21-4-2)17(15)13-5-7-14(18)8-6-13/h5,9,11,14-17H,3-4,6-8,10H2,1-2H3/t14-,15?,16+,17-/m0/s1
InChIKeyBNDKUCWVERSARU-CYBCNJLJSA-N
MW296.38 g/mol
LogP3.39
Rot. Bonds6

About (4R,5R)-3,5-diethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene-1-carbaldehyde

(4R,5R)-3,5-diethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene-1-carbaldehyde (PubChem CID 118018304) has the molecular formula C17H25FO3 and a molecular weight of 296.38 g/mol. Its IUPAC name is (4R,5R)-3,5-diethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(4R,5R)-3,5-diethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene-1-carbaldehyde
PubChem CID118018304
Molecular FormulaC17H25FO3
Molecular Weight296.38 g/mol
Exact Mass296.18
IUPAC Name(4R,5R)-3,5-diethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene-1-carbaldehyde
SMILESCCOC1C=C(C=O)C[C@@H](OCC)[C@H]1C1=CC[C@H](F)CC1
InChIInChI=1S/C17H25FO3/c1-3-20-15-9-12(11-19)10-16(21-4-2)17(15)13-5-7-14(18)8-6-13/h5,9,11,14-17H,3-4,6-8,10H2,1-2H3/t14-,15?,16+,17-/m0/s1
InChIKeyBNDKUCWVERSARU-CYBCNJLJSA-N
XLogP3.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,5R)-3,5-diethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene-1-carbaldehyde 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

4-(Cyclohexa-1,3-dien-1-ylmethoxy)-5-fluoro-2,6-dimethylcyclohexene-1-carbaldehyde
CID 88587236
1-[(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-3-propoxycyclohexen-1-yl]butan-1-one
CID 118018312
(5R)-3-cyclopropyl-5-ethoxy-4-(4-fluorocyclohexen-1-yl)cyclohexene-1-carbaldehyde
CID 118018395
1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-propan-2-yloxycyclohexen-1-yl]propan-1-one
CID 118018398
(4R,5R)-3-cyclopropyl-4-[(4R)-4-fluorocyclohexen-1-yl]-5-propan-2-yloxycyclohexene-1-carbaldehyde
CID 118018643
6-Butyl-5-fluoro-5-methoxycyclohexa-1,3-diene-1-carbaldehyde
CID 140230581
2-acetyl-3-oxo-5-(2,3,5,6-tetramethyl-3,6-dihydro-2H-pyran-4-yl)cyclohexene-1-carbaldehyde
CID 54005528
2-[(3E)-2-methoxy-4-methylcyclooct-3-en-1-yl]prop-2-enal
CID 144059354
2-(1-Ethoxyprop-2-enyl)-3-methylcyclohexene-1-carbaldehyde
CID 13111970
(Z)-13-(3,6-dihydro-2H-pyran-2-yl)-6,12-dimethyl-10-methylidenetridec-2-en-4-one
CID 142161926

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3,5-diethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene-1-carbaldehyde?
The IUPAC name of (4R,5R)-3,5-diethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene-1-carbaldehyde (CID 118018304) is (4R,5R)-3,5-diethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene-1-carbaldehyde.
What is the SMILES notation for (4R,5R)-3,5-diethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene-1-carbaldehyde?
The canonical SMILES for (4R,5R)-3,5-diethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene-1-carbaldehyde is CCOC1C=C(C=O)C[C@@H](OCC)[C@H]1C1=CC[C@H](F)CC1.
What is the InChIKey of (4R,5R)-3,5-diethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene-1-carbaldehyde?
The InChIKey is BNDKUCWVERSARU-CYBCNJLJSA-N. The full InChI is InChI=1S/C17H25FO3/c1-3-20-15-9-12(11-19)10-16(21-4-2)17(15)13-5-7-14(18)8-6-13/h5,9,11,14-17H,3-4,6-8,10H2,1-2H3/t14-,15?,16+,17-/m0/s1.
What are the key properties of (4R,5R)-3,5-diethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene-1-carbaldehyde?
(4R,5R)-3,5-diethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene-1-carbaldehyde has a molecular weight of 296.38 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3,5-diethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene-1-carbaldehyde is sourced from PubChem (CID 118018304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).