2-[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]acetonitrile

C20H33NO2 — CID 59987697

IUPAC2-[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]acetonitrile
SMILESC=C[C@H](OCOC)[C@@H](C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1CC#N
InChIInChI=1S/C20H33NO2/c1-7-20(23-13-22-6)16(5)12-19-15(4)8-9-17(14(2)3)18(19)10-11-21/h7-8,14,16-20H,1,9-10,12-13H2,2-6H3/t16-,17+,18+,19-,20-/m0/s1
InChIKeyDIKFSPZFVKHSHR-MDMHHNQBSA-N
MW319.49 g/mol
LogP4.96
Rot. Bonds9

About 2-[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]acetonitrile

2-[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]acetonitrile (PubChem CID 59987697) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is 2-[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]acetonitrile
PubChem CID59987697
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name2-[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]acetonitrile
SMILESC=C[C@H](OCOC)[C@@H](C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1CC#N
InChIInChI=1S/C20H33NO2/c1-7-20(23-13-22-6)16(5)12-19-15(4)8-9-17(14(2)3)18(19)10-11-21/h7-8,14,16-20H,1,9-10,12-13H2,2-6H3/t16-,17+,18+,19-,20-/m0/s1
InChIKeyDIKFSPZFVKHSHR-MDMHHNQBSA-N
XLogP4.96
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]acetonitrile?
The IUPAC name of 2-[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]acetonitrile (CID 59987697) is 2-[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]acetonitrile?
The canonical SMILES for 2-[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]acetonitrile is C=C[C@H](OCOC)[C@@H](C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1CC#N.
What is the InChIKey of 2-[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]acetonitrile?
The InChIKey is DIKFSPZFVKHSHR-MDMHHNQBSA-N. The full InChI is InChI=1S/C20H33NO2/c1-7-20(23-13-22-6)16(5)12-19-15(4)8-9-17(14(2)3)18(19)10-11-21/h7-8,14,16-20H,1,9-10,12-13H2,2-6H3/t16-,17+,18+,19-,20-/m0/s1.
What are the key properties of 2-[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]acetonitrile?
2-[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]acetonitrile has a molecular weight of 319.49 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]acetonitrile is sourced from PubChem (CID 59987697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).