1-[(1R,2R)-1-buta-2,3-dienyl-2-hydroxycyclohexyl]ethanone

C12H18O2 — CID 102051001

IUPAC1-[(1R,2R)-1-buta-2,3-dienyl-2-hydroxycyclohexyl]ethanone
SMILESC=C=CC[C@]1(C(C)=O)CCCC[C@H]1O
InChIInChI=1S/C12H18O2/c1-3-4-8-12(10(2)13)9-6-5-7-11(12)14/h4,11,14H,1,5-9H2,2H3/t11-,12-/m1/s1
InChIKeyYCGQENVJTNRVED-VXGBXAGGSA-N
MW194.27 g/mol
LogP2.23
Rot. Bonds3

About 1-[(1R,2R)-1-buta-2,3-dienyl-2-hydroxycyclohexyl]ethanone

1-[(1R,2R)-1-buta-2,3-dienyl-2-hydroxycyclohexyl]ethanone (PubChem CID 102051001) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-[(1R,2R)-1-buta-2,3-dienyl-2-hydroxycyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R)-1-buta-2,3-dienyl-2-hydroxycyclohexyl]ethanone
PubChem CID102051001
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-[(1R,2R)-1-buta-2,3-dienyl-2-hydroxycyclohexyl]ethanone
SMILESC=C=CC[C@]1(C(C)=O)CCCC[C@H]1O
InChIInChI=1S/C12H18O2/c1-3-4-8-12(10(2)13)9-6-5-7-11(12)14/h4,11,14H,1,5-9H2,2H3/t11-,12-/m1/s1
InChIKeyYCGQENVJTNRVED-VXGBXAGGSA-N
XLogP2.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-1-buta-2,3-dienyl-2-hydroxycyclohexyl]ethanone?
The IUPAC name of 1-[(1R,2R)-1-buta-2,3-dienyl-2-hydroxycyclohexyl]ethanone (CID 102051001) is 1-[(1R,2R)-1-buta-2,3-dienyl-2-hydroxycyclohexyl]ethanone.
What is the SMILES notation for 1-[(1R,2R)-1-buta-2,3-dienyl-2-hydroxycyclohexyl]ethanone?
The canonical SMILES for 1-[(1R,2R)-1-buta-2,3-dienyl-2-hydroxycyclohexyl]ethanone is C=C=CC[C@]1(C(C)=O)CCCC[C@H]1O.
What is the InChIKey of 1-[(1R,2R)-1-buta-2,3-dienyl-2-hydroxycyclohexyl]ethanone?
The InChIKey is YCGQENVJTNRVED-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-8-12(10(2)13)9-6-5-7-11(12)14/h4,11,14H,1,5-9H2,2H3/t11-,12-/m1/s1.
What are the key properties of 1-[(1R,2R)-1-buta-2,3-dienyl-2-hydroxycyclohexyl]ethanone?
1-[(1R,2R)-1-buta-2,3-dienyl-2-hydroxycyclohexyl]ethanone has a molecular weight of 194.27 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-1-buta-2,3-dienyl-2-hydroxycyclohexyl]ethanone is sourced from PubChem (CID 102051001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).