1-[(1R,2S,3R,4S)-3-deuteriocarbonyl-2-bicyclo[2.2.1]hept-5-enyl]nonan-1-one

C17H26O2 — CID 10682994

IUPAC1-[(1R,2S,3R,4S)-3-deuteriocarbonyl-2-bicyclo[2.2.1]hept-5-enyl]nonan-1-one
SMILES[2H]C(=O)[C@H]1[C@@H](C(=O)CCCCCCCC)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C17H26O2/c1-2-3-4-5-6-7-8-16(19)17-14-10-9-13(11-14)15(17)12-18/h9-10,12-15,17H,2-8,11H2,1H3/t13-,14+,15-,17+/m1/s1/i12D
InChIKeyVYGBIFBMMIGYMV-FTCQQQCESA-N
MW263.40 g/mol
LogP3.94
Rot. Bonds9

About 1-[(1R,2S,3R,4S)-3-deuteriocarbonyl-2-bicyclo[2.2.1]hept-5-enyl]nonan-1-one

1-[(1R,2S,3R,4S)-3-deuteriocarbonyl-2-bicyclo[2.2.1]hept-5-enyl]nonan-1-one (PubChem CID 10682994) has the molecular formula C17H26O2 and a molecular weight of 263.40 g/mol. Its IUPAC name is 1-[(1R,2S,3R,4S)-3-deuteriocarbonyl-2-bicyclo[2.2.1]hept-5-enyl]nonan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,3R,4S)-3-deuteriocarbonyl-2-bicyclo[2.2.1]hept-5-enyl]nonan-1-one
PubChem CID10682994
Molecular FormulaC17H26O2
Molecular Weight263.40 g/mol
Exact Mass263.20
IUPAC Name1-[(1R,2S,3R,4S)-3-deuteriocarbonyl-2-bicyclo[2.2.1]hept-5-enyl]nonan-1-one
SMILES[2H]C(=O)[C@H]1[C@@H](C(=O)CCCCCCCC)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C17H26O2/c1-2-3-4-5-6-7-8-16(19)17-14-10-9-13(11-14)15(17)12-18/h9-10,12-15,17H,2-8,11H2,1H3/t13-,14+,15-,17+/m1/s1/i12D
InChIKeyVYGBIFBMMIGYMV-FTCQQQCESA-N
XLogP3.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one
CID 10513132
(1R,4S,5R,6S)-5,6-di(pentanoyl)bicyclo[2.2.1]hept-2-ene-7-carbaldehyde
CID 102066620
(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604
(1S,2S,3S,4R)-3-(hexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2053692
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one
CID 102272291
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride;hexadecanoyl chloride
CID 90067805
3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 58722608
1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one
CID 134964567
(1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298333
1-(3-bicyclo[3.1.0]hexanyl)tridecan-1-one
CID 114969082
1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one
CID 114966956

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3R,4S)-3-deuteriocarbonyl-2-bicyclo[2.2.1]hept-5-enyl]nonan-1-one?
The IUPAC name of 1-[(1R,2S,3R,4S)-3-deuteriocarbonyl-2-bicyclo[2.2.1]hept-5-enyl]nonan-1-one (CID 10682994) is 1-[(1R,2S,3R,4S)-3-deuteriocarbonyl-2-bicyclo[2.2.1]hept-5-enyl]nonan-1-one.
What is the SMILES notation for 1-[(1R,2S,3R,4S)-3-deuteriocarbonyl-2-bicyclo[2.2.1]hept-5-enyl]nonan-1-one?
The canonical SMILES for 1-[(1R,2S,3R,4S)-3-deuteriocarbonyl-2-bicyclo[2.2.1]hept-5-enyl]nonan-1-one is [2H]C(=O)[C@H]1[C@@H](C(=O)CCCCCCCC)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 1-[(1R,2S,3R,4S)-3-deuteriocarbonyl-2-bicyclo[2.2.1]hept-5-enyl]nonan-1-one?
The InChIKey is VYGBIFBMMIGYMV-FTCQQQCESA-N. The full InChI is InChI=1S/C17H26O2/c1-2-3-4-5-6-7-8-16(19)17-14-10-9-13(11-14)15(17)12-18/h9-10,12-15,17H,2-8,11H2,1H3/t13-,14+,15-,17+/m1/s1/i12D.
What are the key properties of 1-[(1R,2S,3R,4S)-3-deuteriocarbonyl-2-bicyclo[2.2.1]hept-5-enyl]nonan-1-one?
1-[(1R,2S,3R,4S)-3-deuteriocarbonyl-2-bicyclo[2.2.1]hept-5-enyl]nonan-1-one has a molecular weight of 263.40 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3R,4S)-3-deuteriocarbonyl-2-bicyclo[2.2.1]hept-5-enyl]nonan-1-one is sourced from PubChem (CID 10682994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).