[(1R,3R,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] acetate

C12H18O3 — CID 11321770

IUPAC[(1R,3R,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] acetate
SMILESC=C(C)[C@@H]1C[C@@H](O)C(=C)[C@H](OC(C)=O)C1
InChIInChI=1S/C12H18O3/c1-7(2)10-5-11(14)8(3)12(6-10)15-9(4)13/h10-12,14H,1,3,5-6H2,2,4H3/t10-,11-,12-/m1/s1
InChIKeySYFXHNVIJQBCRV-IJLUTSLNSA-N
MW210.27 g/mol
LogP1.82
Rot. Bonds2

About [(1R,3R,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] acetate

[(1R,3R,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] acetate (PubChem CID 11321770) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(1R,3R,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,3R,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] acetate
PubChem CID11321770
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(1R,3R,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] acetate
SMILESC=C(C)[C@@H]1C[C@@H](O)C(=C)[C@H](OC(C)=O)C1
InChIInChI=1S/C12H18O3/c1-7(2)10-5-11(14)8(3)12(6-10)15-9(4)13/h10-12,14H,1,3,5-6H2,2,4H3/t10-,11-,12-/m1/s1
InChIKeySYFXHNVIJQBCRV-IJLUTSLNSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] benzoate
CID 102203539
cis-(1S,3R)-2-methylidene-5-prop-1-en-2-ylcyclohexane-1,3-diol
CID 130741612
[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
CID 98504176
acetic acid;cis-(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexan-1-ol
CID 170839757
[(1R)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate
CID 102064475
(1-methylidene-3,4-dihydro-2H-naphthalen-2-yl) acetate
CID 100962209
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate
CID 118478440
[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 102203535
methyl 2-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-methylidenecyclopentyl]acetate
CID 123612113
2-ethoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane
CID 162686808
cis-(2S,4R)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane
CID 6431189
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] acetate?
The IUPAC name of [(1R,3R,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] acetate (CID 11321770) is [(1R,3R,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] acetate.
What is the SMILES notation for [(1R,3R,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] acetate?
The canonical SMILES for [(1R,3R,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] acetate is C=C(C)[C@@H]1C[C@@H](O)C(=C)[C@H](OC(C)=O)C1.
What is the InChIKey of [(1R,3R,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] acetate?
The InChIKey is SYFXHNVIJQBCRV-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H18O3/c1-7(2)10-5-11(14)8(3)12(6-10)15-9(4)13/h10-12,14H,1,3,5-6H2,2,4H3/t10-,11-,12-/m1/s1.
What are the key properties of [(1R,3R,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] acetate?
[(1R,3R,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] acetate has a molecular weight of 210.27 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] acetate is sourced from PubChem (CID 11321770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).