(5R)-3-cyclopropyl-5-ethoxy-4-(4-fluorocyclohexen-1-yl)cyclohexene-1-carbaldehyde

C18H25FO2 — CID 118018395

IUPAC(5R)-3-cyclopropyl-5-ethoxy-4-(4-fluorocyclohexen-1-yl)cyclohexene-1-carbaldehyde
SMILESCCO[C@@H]1CC(C=O)=CC(C2CC2)C1C1=CCC(F)CC1
InChIInChI=1S/C18H25FO2/c1-2-21-17-10-12(11-20)9-16(13-3-4-13)18(17)14-5-7-15(19)8-6-14/h5,9,11,13,15-18H,2-4,6-8,10H2,1H3/t15?,16?,17-,18?/m1/s1
InChIKeyOKVFTEIBSYPTSJ-QQQDYKAYSA-N
MW292.39 g/mol
LogP4.01
Rot. Bonds5

About (5R)-3-cyclopropyl-5-ethoxy-4-(4-fluorocyclohexen-1-yl)cyclohexene-1-carbaldehyde

(5R)-3-cyclopropyl-5-ethoxy-4-(4-fluorocyclohexen-1-yl)cyclohexene-1-carbaldehyde (PubChem CID 118018395) has the molecular formula C18H25FO2 and a molecular weight of 292.39 g/mol. Its IUPAC name is (5R)-3-cyclopropyl-5-ethoxy-4-(4-fluorocyclohexen-1-yl)cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(5R)-3-cyclopropyl-5-ethoxy-4-(4-fluorocyclohexen-1-yl)cyclohexene-1-carbaldehyde
PubChem CID118018395
Molecular FormulaC18H25FO2
Molecular Weight292.39 g/mol
Exact Mass292.18
IUPAC Name(5R)-3-cyclopropyl-5-ethoxy-4-(4-fluorocyclohexen-1-yl)cyclohexene-1-carbaldehyde
SMILESCCO[C@@H]1CC(C=O)=CC(C2CC2)C1C1=CCC(F)CC1
InChIInChI=1S/C18H25FO2/c1-2-21-17-10-12(11-20)9-16(13-3-4-13)18(17)14-5-7-15(19)8-6-14/h5,9,11,13,15-18H,2-4,6-8,10H2,1H3/t15?,16?,17-,18?/m1/s1
InChIKeyOKVFTEIBSYPTSJ-QQQDYKAYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-cyclopropyl-5-ethoxy-4-(4-fluorocyclohexen-1-yl)cyclohexene-1-carbaldehyde?
The IUPAC name of (5R)-3-cyclopropyl-5-ethoxy-4-(4-fluorocyclohexen-1-yl)cyclohexene-1-carbaldehyde (CID 118018395) is (5R)-3-cyclopropyl-5-ethoxy-4-(4-fluorocyclohexen-1-yl)cyclohexene-1-carbaldehyde.
What is the SMILES notation for (5R)-3-cyclopropyl-5-ethoxy-4-(4-fluorocyclohexen-1-yl)cyclohexene-1-carbaldehyde?
The canonical SMILES for (5R)-3-cyclopropyl-5-ethoxy-4-(4-fluorocyclohexen-1-yl)cyclohexene-1-carbaldehyde is CCO[C@@H]1CC(C=O)=CC(C2CC2)C1C1=CCC(F)CC1.
What is the InChIKey of (5R)-3-cyclopropyl-5-ethoxy-4-(4-fluorocyclohexen-1-yl)cyclohexene-1-carbaldehyde?
The InChIKey is OKVFTEIBSYPTSJ-QQQDYKAYSA-N. The full InChI is InChI=1S/C18H25FO2/c1-2-21-17-10-12(11-20)9-16(13-3-4-13)18(17)14-5-7-15(19)8-6-14/h5,9,11,13,15-18H,2-4,6-8,10H2,1H3/t15?,16?,17-,18?/m1/s1.
What are the key properties of (5R)-3-cyclopropyl-5-ethoxy-4-(4-fluorocyclohexen-1-yl)cyclohexene-1-carbaldehyde?
(5R)-3-cyclopropyl-5-ethoxy-4-(4-fluorocyclohexen-1-yl)cyclohexene-1-carbaldehyde has a molecular weight of 292.39 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-cyclopropyl-5-ethoxy-4-(4-fluorocyclohexen-1-yl)cyclohexene-1-carbaldehyde is sourced from PubChem (CID 118018395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).