2-[(1R,4R)-3-(3-hydroxy-3-methyloct-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile

C18H27NO — CID 70623400

IUPAC2-[(1R,4R)-3-(3-hydroxy-3-methyloct-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile
SMILESCCCCCC(C)(O)C=CC1C(CC#N)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H27NO/c1-3-4-5-10-18(2,20)11-8-16-14-6-7-15(13-14)17(16)9-12-19/h6-8,11,14-17,20H,3-5,9-10,13H2,1-2H3/t14-,15-,16?,17?,18?/m0/s1
InChIKeyGZPPXHPVICIASQ-WIQAAEJOSA-N
MW273.42 g/mol
LogP4.23
Rot. Bonds7

About 2-[(1R,4R)-3-(3-hydroxy-3-methyloct-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile

2-[(1R,4R)-3-(3-hydroxy-3-methyloct-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile (PubChem CID 70623400) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-[(1R,4R)-3-(3-hydroxy-3-methyloct-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,4R)-3-(3-hydroxy-3-methyloct-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile
PubChem CID70623400
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name2-[(1R,4R)-3-(3-hydroxy-3-methyloct-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile
SMILESCCCCCC(C)(O)C=CC1C(CC#N)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H27NO/c1-3-4-5-10-18(2,20)11-8-16-14-6-7-15(13-14)17(16)9-12-19/h6-8,11,14-17,20H,3-5,9-10,13H2,1-2H3/t14-,15-,16?,17?,18?/m0/s1
InChIKeyGZPPXHPVICIASQ-WIQAAEJOSA-N
XLogP4.23
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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,4R)-3-(3-hydroxy-3-methyloct-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile?
The IUPAC name of 2-[(1R,4R)-3-(3-hydroxy-3-methyloct-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile (CID 70623400) is 2-[(1R,4R)-3-(3-hydroxy-3-methyloct-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile.
What is the SMILES notation for 2-[(1R,4R)-3-(3-hydroxy-3-methyloct-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile?
The canonical SMILES for 2-[(1R,4R)-3-(3-hydroxy-3-methyloct-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile is CCCCCC(C)(O)C=CC1C(CC#N)[C@H]2C=C[C@H]1C2.
What is the InChIKey of 2-[(1R,4R)-3-(3-hydroxy-3-methyloct-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile?
The InChIKey is GZPPXHPVICIASQ-WIQAAEJOSA-N. The full InChI is InChI=1S/C18H27NO/c1-3-4-5-10-18(2,20)11-8-16-14-6-7-15(13-14)17(16)9-12-19/h6-8,11,14-17,20H,3-5,9-10,13H2,1-2H3/t14-,15-,16?,17?,18?/m0/s1.
What are the key properties of 2-[(1R,4R)-3-(3-hydroxy-3-methyloct-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile?
2-[(1R,4R)-3-(3-hydroxy-3-methyloct-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile has a molecular weight of 273.42 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R)-3-(3-hydroxy-3-methyloct-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile is sourced from PubChem (CID 70623400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).