1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one

C16H30O — CID 134964567

IUPAC1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)[C@@H]1C[C@H]1C
InChIInChI=1S/C16H30O/c1-3-4-5-6-7-8-9-10-11-12-16(17)15-13-14(15)2/h14-15H,3-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyBMEIMMXIFKCHOT-HUUCEWRRSA-N
MW238.41 g/mol
LogP5.13
Rot. Bonds11

About 1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one

1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one (PubChem CID 134964567) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is 1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one.

Molecular Properties

Compound Name1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one
PubChem CID134964567
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Name1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)[C@@H]1C[C@H]1C
InChIInChI=1S/C16H30O/c1-3-4-5-6-7-8-9-10-11-12-16(17)15-13-14(15)2/h14-15H,3-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyBMEIMMXIFKCHOT-HUUCEWRRSA-N
XLogP5.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.41
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylcyclopropyl)hexan-1-one
CID 65420379
1-(2-methylcyclopentyl)heptan-1-one
CID 107186756
1-(2-methylcyclopentyl)decan-1-one
CID 107186745
1-(4-methylpyrrolidin-3-yl)decan-1-one
CID 116572424
1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one
CID 101388120
1-(2-methylcyclopentyl)hexan-1-one
CID 107186773
4-ethylsulfonyl-1-(2-methylcyclopropyl)butan-1-one
CID 65420809
(1R)-2-hexanoylcyclobutane-1-carbonyl fluoride
CID 155467999
1-(3-bicyclo[3.1.0]hexanyl)tridecan-1-one
CID 114969082
1-(2-aminocyclopentyl)heptan-1-one
CID 116580217
1-(2-aminocyclopentyl)octan-1-one
CID 116580099
1-(3-methyloxolan-2-yl)nonan-1-one
CID 114966839

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one?
The IUPAC name of 1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one (CID 134964567) is 1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one.
What is the SMILES notation for 1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one?
The canonical SMILES for 1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one is CCCCCCCCCCCC(=O)[C@@H]1C[C@H]1C.
What is the InChIKey of 1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one?
The InChIKey is BMEIMMXIFKCHOT-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H30O/c1-3-4-5-6-7-8-9-10-11-12-16(17)15-13-14(15)2/h14-15H,3-13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one?
1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one has a molecular weight of 238.41 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one is sourced from PubChem (CID 134964567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).