deuterio-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methanone

C10H14O — CID 154720161

IUPACdeuterio-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methanone
SMILES[2H]C(=O)C1=C[C@H]2C[C@@H](C1)C2(C)C
InChIInChI=1S/C10H14O/c1-10(2)8-3-7(6-11)4-9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9+/m0/s1/i6D
InChIKeyLXYRFKMCSIWPAZ-HDQXVTMXSA-N
MW151.23 g/mol
LogP2.18
Rot. Bonds1

About deuterio-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methanone

deuterio-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methanone (PubChem CID 154720161) has the molecular formula C10H14O and a molecular weight of 151.23 g/mol. Its IUPAC name is deuterio-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methanone.

Molecular Properties

Compound Namedeuterio-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methanone
PubChem CID154720161
Molecular FormulaC10H14O
Molecular Weight151.23 g/mol
Exact Mass151.11
IUPAC Namedeuterio-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methanone
SMILES[2H]C(=O)C1=C[C@H]2C[C@@H](C1)C2(C)C
InChIInChI=1S/C10H14O/c1-10(2)8-3-7(6-11)4-9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9+/m0/s1/i6D
InChIKeyLXYRFKMCSIWPAZ-HDQXVTMXSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of deuterio-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methanone?
The IUPAC name of deuterio-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methanone (CID 154720161) is deuterio-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methanone.
What is the SMILES notation for deuterio-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methanone?
The canonical SMILES for deuterio-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methanone is [2H]C(=O)C1=C[C@H]2C[C@@H](C1)C2(C)C.
What is the InChIKey of deuterio-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methanone?
The InChIKey is LXYRFKMCSIWPAZ-HDQXVTMXSA-N. The full InChI is InChI=1S/C10H14O/c1-10(2)8-3-7(6-11)4-9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9+/m0/s1/i6D.
What are the key properties of deuterio-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methanone?
deuterio-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methanone has a molecular weight of 151.23 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methanone is sourced from PubChem (CID 154720161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).