[(3S,5S)-3-cyclopropyl-5-ethoxycyclohexen-1-yl]methanol

C12H20O2 — CID 118018439

IUPAC[(3S,5S)-3-cyclopropyl-5-ethoxycyclohexen-1-yl]methanol
SMILESCCO[C@@H]1CC(CO)=C[C@H](C2CC2)C1
InChIInChI=1S/C12H20O2/c1-2-14-12-6-9(8-13)5-11(7-12)10-3-4-10/h5,10-13H,2-4,6-8H2,1H3/t11-,12+/m0/s1
InChIKeyTVXDVAFZKUGFHV-NWDGAFQWSA-N
MW196.29 g/mol
LogP2.13
Rot. Bonds4

About [(3S,5S)-3-cyclopropyl-5-ethoxycyclohexen-1-yl]methanol

[(3S,5S)-3-cyclopropyl-5-ethoxycyclohexen-1-yl]methanol (PubChem CID 118018439) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(3S,5S)-3-cyclopropyl-5-ethoxycyclohexen-1-yl]methanol.

Molecular Properties

Compound Name[(3S,5S)-3-cyclopropyl-5-ethoxycyclohexen-1-yl]methanol
PubChem CID118018439
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(3S,5S)-3-cyclopropyl-5-ethoxycyclohexen-1-yl]methanol
SMILESCCO[C@@H]1CC(CO)=C[C@H](C2CC2)C1
InChIInChI=1S/C12H20O2/c1-2-14-12-6-9(8-13)5-11(7-12)10-3-4-10/h5,10-13H,2-4,6-8H2,1H3/t11-,12+/m0/s1
InChIKeyTVXDVAFZKUGFHV-NWDGAFQWSA-N
XLogP2.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3-cyclopropyl-5-ethoxycyclohexen-1-yl]methanol?
The IUPAC name of [(3S,5S)-3-cyclopropyl-5-ethoxycyclohexen-1-yl]methanol (CID 118018439) is [(3S,5S)-3-cyclopropyl-5-ethoxycyclohexen-1-yl]methanol.
What is the SMILES notation for [(3S,5S)-3-cyclopropyl-5-ethoxycyclohexen-1-yl]methanol?
The canonical SMILES for [(3S,5S)-3-cyclopropyl-5-ethoxycyclohexen-1-yl]methanol is CCO[C@@H]1CC(CO)=C[C@H](C2CC2)C1.
What is the InChIKey of [(3S,5S)-3-cyclopropyl-5-ethoxycyclohexen-1-yl]methanol?
The InChIKey is TVXDVAFZKUGFHV-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-14-12-6-9(8-13)5-11(7-12)10-3-4-10/h5,10-13H,2-4,6-8H2,1H3/t11-,12+/m0/s1.
What are the key properties of [(3S,5S)-3-cyclopropyl-5-ethoxycyclohexen-1-yl]methanol?
[(3S,5S)-3-cyclopropyl-5-ethoxycyclohexen-1-yl]methanol has a molecular weight of 196.29 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-3-cyclopropyl-5-ethoxycyclohexen-1-yl]methanol is sourced from PubChem (CID 118018439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).