1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one

C23H44O — CID 101388120

IUPAC1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one
SMILESCCCCCCCCCCCCCC[C@@H]1C[C@@H]1C(=O)CCCCC
InChIInChI=1S/C23H44O/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-21-20-22(21)23(24)19-16-6-4-2/h21-22H,3-20H2,1-2H3/t21-,22+/m1/s1
InChIKeyZKSDYMYCJKLUNQ-YADHBBJMSA-N
MW336.60 g/mol
LogP7.86
Rot. Bonds18

About 1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one

1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one (PubChem CID 101388120) has the molecular formula C23H44O and a molecular weight of 336.60 g/mol. Its IUPAC name is 1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one.

Molecular Properties

Compound Name1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one
PubChem CID101388120
Molecular FormulaC23H44O
Molecular Weight336.60 g/mol
Exact Mass336.34
IUPAC Name1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one
SMILESCCCCCCCCCCCCCC[C@@H]1C[C@@H]1C(=O)CCCCC
InChIInChI=1S/C23H44O/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-21-20-22(21)23(24)19-16-6-4-2/h21-22H,3-20H2,1-2H3/t21-,22+/m1/s1
InChIKeyZKSDYMYCJKLUNQ-YADHBBJMSA-N
XLogP7.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.60
LogP ≤ 57.86
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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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one?
The IUPAC name of 1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one (CID 101388120) is 1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one.
What is the SMILES notation for 1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one?
The canonical SMILES for 1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one is CCCCCCCCCCCCCC[C@@H]1C[C@@H]1C(=O)CCCCC.
What is the InChIKey of 1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one?
The InChIKey is ZKSDYMYCJKLUNQ-YADHBBJMSA-N. The full InChI is InChI=1S/C23H44O/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-21-20-22(21)23(24)19-16-6-4-2/h21-22H,3-20H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one?
1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one has a molecular weight of 336.60 g/mol, XLogP of 7.86, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one is sourced from PubChem (CID 101388120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).