(4R,5R)-3-cyclopropyl-4-[(4R)-4-fluorocyclohexen-1-yl]-5-propan-2-yloxycyclohexene-1-carbaldehyde

C19H27FO2 — CID 118018643

IUPAC(4R,5R)-3-cyclopropyl-4-[(4R)-4-fluorocyclohexen-1-yl]-5-propan-2-yloxycyclohexene-1-carbaldehyde
SMILESCC(C)O[C@@H]1CC(C=O)=CC(C2CC2)[C@@H]1C1=CC[C@H](F)CC1
InChIInChI=1S/C19H27FO2/c1-12(2)22-18-10-13(11-21)9-17(14-3-4-14)19(18)15-5-7-16(20)8-6-15/h5,9,11-12,14,16-19H,3-4,6-8,10H2,1-2H3/t16-,17?,18+,19-/m0/s1
InChIKeySXSJXWDWANVUOY-GWAVRBHSSA-N
MW306.42 g/mol
LogP4.40
Rot. Bonds5

About (4R,5R)-3-cyclopropyl-4-[(4R)-4-fluorocyclohexen-1-yl]-5-propan-2-yloxycyclohexene-1-carbaldehyde

(4R,5R)-3-cyclopropyl-4-[(4R)-4-fluorocyclohexen-1-yl]-5-propan-2-yloxycyclohexene-1-carbaldehyde (PubChem CID 118018643) has the molecular formula C19H27FO2 and a molecular weight of 306.42 g/mol. Its IUPAC name is (4R,5R)-3-cyclopropyl-4-[(4R)-4-fluorocyclohexen-1-yl]-5-propan-2-yloxycyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(4R,5R)-3-cyclopropyl-4-[(4R)-4-fluorocyclohexen-1-yl]-5-propan-2-yloxycyclohexene-1-carbaldehyde
PubChem CID118018643
Molecular FormulaC19H27FO2
Molecular Weight306.42 g/mol
Exact Mass306.20
IUPAC Name(4R,5R)-3-cyclopropyl-4-[(4R)-4-fluorocyclohexen-1-yl]-5-propan-2-yloxycyclohexene-1-carbaldehyde
SMILESCC(C)O[C@@H]1CC(C=O)=CC(C2CC2)[C@@H]1C1=CC[C@H](F)CC1
InChIInChI=1S/C19H27FO2/c1-12(2)22-18-10-13(11-21)9-17(14-3-4-14)19(18)15-5-7-16(20)8-6-15/h5,9,11-12,14,16-19H,3-4,6-8,10H2,1-2H3/t16-,17?,18+,19-/m0/s1
InChIKeySXSJXWDWANVUOY-GWAVRBHSSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 54.40
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 (4R,5R)-3-cyclopropyl-4-[(4R)-4-fluorocyclohexen-1-yl]-5-propan-2-yloxycyclohexene-1-carbaldehyde?
The IUPAC name of (4R,5R)-3-cyclopropyl-4-[(4R)-4-fluorocyclohexen-1-yl]-5-propan-2-yloxycyclohexene-1-carbaldehyde (CID 118018643) is (4R,5R)-3-cyclopropyl-4-[(4R)-4-fluorocyclohexen-1-yl]-5-propan-2-yloxycyclohexene-1-carbaldehyde.
What is the SMILES notation for (4R,5R)-3-cyclopropyl-4-[(4R)-4-fluorocyclohexen-1-yl]-5-propan-2-yloxycyclohexene-1-carbaldehyde?
The canonical SMILES for (4R,5R)-3-cyclopropyl-4-[(4R)-4-fluorocyclohexen-1-yl]-5-propan-2-yloxycyclohexene-1-carbaldehyde is CC(C)O[C@@H]1CC(C=O)=CC(C2CC2)[C@@H]1C1=CC[C@H](F)CC1.
What is the InChIKey of (4R,5R)-3-cyclopropyl-4-[(4R)-4-fluorocyclohexen-1-yl]-5-propan-2-yloxycyclohexene-1-carbaldehyde?
The InChIKey is SXSJXWDWANVUOY-GWAVRBHSSA-N. The full InChI is InChI=1S/C19H27FO2/c1-12(2)22-18-10-13(11-21)9-17(14-3-4-14)19(18)15-5-7-16(20)8-6-15/h5,9,11-12,14,16-19H,3-4,6-8,10H2,1-2H3/t16-,17?,18+,19-/m0/s1.
What are the key properties of (4R,5R)-3-cyclopropyl-4-[(4R)-4-fluorocyclohexen-1-yl]-5-propan-2-yloxycyclohexene-1-carbaldehyde?
(4R,5R)-3-cyclopropyl-4-[(4R)-4-fluorocyclohexen-1-yl]-5-propan-2-yloxycyclohexene-1-carbaldehyde has a molecular weight of 306.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3-cyclopropyl-4-[(4R)-4-fluorocyclohexen-1-yl]-5-propan-2-yloxycyclohexene-1-carbaldehyde is sourced from PubChem (CID 118018643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).