1-[(3S,5R)-4-cyclopentyl-3-cyclopropyl-5-ethoxycyclohexen-1-yl]ethanone

C18H28O2 — CID 118018488

IUPAC1-[(3S,5R)-4-cyclopentyl-3-cyclopropyl-5-ethoxycyclohexen-1-yl]ethanone
SMILESCCO[C@@H]1CC(C(C)=O)=C[C@H](C2CC2)C1C1CCCC1
InChIInChI=1S/C18H28O2/c1-3-20-17-11-15(12(2)19)10-16(13-8-9-13)18(17)14-6-4-5-7-14/h10,13-14,16-18H,3-9,11H2,1-2H3/t16-,17-,18?/m1/s1
InChIKeyFYJPXWHJYNCLGA-OWZOALSMSA-N
MW276.42 g/mol
LogP4.14
Rot. Bonds5

About 1-[(3S,5R)-4-cyclopentyl-3-cyclopropyl-5-ethoxycyclohexen-1-yl]ethanone

1-[(3S,5R)-4-cyclopentyl-3-cyclopropyl-5-ethoxycyclohexen-1-yl]ethanone (PubChem CID 118018488) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-[(3S,5R)-4-cyclopentyl-3-cyclopropyl-5-ethoxycyclohexen-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,5R)-4-cyclopentyl-3-cyclopropyl-5-ethoxycyclohexen-1-yl]ethanone
PubChem CID118018488
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name1-[(3S,5R)-4-cyclopentyl-3-cyclopropyl-5-ethoxycyclohexen-1-yl]ethanone
SMILESCCO[C@@H]1CC(C(C)=O)=C[C@H](C2CC2)C1C1CCCC1
InChIInChI=1S/C18H28O2/c1-3-20-17-11-15(12(2)19)10-16(13-8-9-13)18(17)14-6-4-5-7-14/h10,13-14,16-18H,3-9,11H2,1-2H3/t16-,17-,18?/m1/s1
InChIKeyFYJPXWHJYNCLGA-OWZOALSMSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-4-cyclopentyl-3-cyclopropyl-5-ethoxycyclohexen-1-yl]ethanone?
The IUPAC name of 1-[(3S,5R)-4-cyclopentyl-3-cyclopropyl-5-ethoxycyclohexen-1-yl]ethanone (CID 118018488) is 1-[(3S,5R)-4-cyclopentyl-3-cyclopropyl-5-ethoxycyclohexen-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,5R)-4-cyclopentyl-3-cyclopropyl-5-ethoxycyclohexen-1-yl]ethanone?
The canonical SMILES for 1-[(3S,5R)-4-cyclopentyl-3-cyclopropyl-5-ethoxycyclohexen-1-yl]ethanone is CCO[C@@H]1CC(C(C)=O)=C[C@H](C2CC2)C1C1CCCC1.
What is the InChIKey of 1-[(3S,5R)-4-cyclopentyl-3-cyclopropyl-5-ethoxycyclohexen-1-yl]ethanone?
The InChIKey is FYJPXWHJYNCLGA-OWZOALSMSA-N. The full InChI is InChI=1S/C18H28O2/c1-3-20-17-11-15(12(2)19)10-16(13-8-9-13)18(17)14-6-4-5-7-14/h10,13-14,16-18H,3-9,11H2,1-2H3/t16-,17-,18?/m1/s1.
What are the key properties of 1-[(3S,5R)-4-cyclopentyl-3-cyclopropyl-5-ethoxycyclohexen-1-yl]ethanone?
1-[(3S,5R)-4-cyclopentyl-3-cyclopropyl-5-ethoxycyclohexen-1-yl]ethanone has a molecular weight of 276.42 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-4-cyclopentyl-3-cyclopropyl-5-ethoxycyclohexen-1-yl]ethanone is sourced from PubChem (CID 118018488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).