[(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] benzoate

C18H24O2 — CID 132566137

IUPAC[(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] benzoate
SMILESC=C1[C@H](C)CC[C@@H](C(C)C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C18H24O2/c1-12(2)16-11-10-13(3)14(4)17(16)20-18(19)15-8-6-5-7-9-15/h5-9,12-13,16-17H,4,10-11H2,1-3H3/t13-,16+,17-/m1/s1
InChIKeyNHQZDYZPOGPICW-XOKHGSTOSA-N
MW272.39 g/mol
LogP4.47
Rot. Bonds3

About [(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] benzoate

[(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] benzoate (PubChem CID 132566137) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is [(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] benzoate.

Molecular Properties

Compound Name[(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] benzoate
PubChem CID132566137
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name[(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] benzoate
SMILESC=C1[C@H](C)CC[C@@H](C(C)C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C18H24O2/c1-12(2)16-11-10-13(3)14(4)17(16)20-18(19)15-8-6-5-7-9-15/h5-9,12-13,16-17H,4,10-11H2,1-3H3/t13-,16+,17-/m1/s1
InChIKeyNHQZDYZPOGPICW-XOKHGSTOSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
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 [(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] benzoate?
The IUPAC name of [(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] benzoate (CID 132566137) is [(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] benzoate.
What is the SMILES notation for [(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] benzoate?
The canonical SMILES for [(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] benzoate is C=C1[C@H](C)CC[C@@H](C(C)C)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] benzoate?
The InChIKey is NHQZDYZPOGPICW-XOKHGSTOSA-N. The full InChI is InChI=1S/C18H24O2/c1-12(2)16-11-10-13(3)14(4)17(16)20-18(19)15-8-6-5-7-9-15/h5-9,12-13,16-17H,4,10-11H2,1-3H3/t13-,16+,17-/m1/s1.
What are the key properties of [(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] benzoate?
[(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] benzoate has a molecular weight of 272.39 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] benzoate is sourced from PubChem (CID 132566137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).