2-[(1S,3R)-3-(3-hydroxybutyl)-2,2-dimethylcyclopropyl]cyclopent-2-en-1-one

C14H22O2 — CID 11106955

IUPAC2-[(1S,3R)-3-(3-hydroxybutyl)-2,2-dimethylcyclopropyl]cyclopent-2-en-1-one
SMILESCC(O)CC[C@@H]1[C@H](C2=CCCC2=O)C1(C)C
InChIInChI=1S/C14H22O2/c1-9(15)7-8-11-13(14(11,2)3)10-5-4-6-12(10)16/h5,9,11,13,15H,4,6-8H2,1-3H3/t9?,11-,13+/m1/s1
InChIKeyIOUIEWFXKAZFEN-WPLSFSDESA-N
MW222.33 g/mol
LogP2.71
Rot. Bonds4

About 2-[(1S,3R)-3-(3-hydroxybutyl)-2,2-dimethylcyclopropyl]cyclopent-2-en-1-one

2-[(1S,3R)-3-(3-hydroxybutyl)-2,2-dimethylcyclopropyl]cyclopent-2-en-1-one (PubChem CID 11106955) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-[(1S,3R)-3-(3-hydroxybutyl)-2,2-dimethylcyclopropyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[(1S,3R)-3-(3-hydroxybutyl)-2,2-dimethylcyclopropyl]cyclopent-2-en-1-one
PubChem CID11106955
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-[(1S,3R)-3-(3-hydroxybutyl)-2,2-dimethylcyclopropyl]cyclopent-2-en-1-one
SMILESCC(O)CC[C@@H]1[C@H](C2=CCCC2=O)C1(C)C
InChIInChI=1S/C14H22O2/c1-9(15)7-8-11-13(14(11,2)3)10-5-4-6-12(10)16/h5,9,11,13,15H,4,6-8H2,1-3H3/t9?,11-,13+/m1/s1
InChIKeyIOUIEWFXKAZFEN-WPLSFSDESA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-(3-hydroxybutyl)-2,2-dimethylcyclopropyl]cyclopent-2-en-1-one?
The IUPAC name of 2-[(1S,3R)-3-(3-hydroxybutyl)-2,2-dimethylcyclopropyl]cyclopent-2-en-1-one (CID 11106955) is 2-[(1S,3R)-3-(3-hydroxybutyl)-2,2-dimethylcyclopropyl]cyclopent-2-en-1-one.
What is the SMILES notation for 2-[(1S,3R)-3-(3-hydroxybutyl)-2,2-dimethylcyclopropyl]cyclopent-2-en-1-one?
The canonical SMILES for 2-[(1S,3R)-3-(3-hydroxybutyl)-2,2-dimethylcyclopropyl]cyclopent-2-en-1-one is CC(O)CC[C@@H]1[C@H](C2=CCCC2=O)C1(C)C.
What is the InChIKey of 2-[(1S,3R)-3-(3-hydroxybutyl)-2,2-dimethylcyclopropyl]cyclopent-2-en-1-one?
The InChIKey is IOUIEWFXKAZFEN-WPLSFSDESA-N. The full InChI is InChI=1S/C14H22O2/c1-9(15)7-8-11-13(14(11,2)3)10-5-4-6-12(10)16/h5,9,11,13,15H,4,6-8H2,1-3H3/t9?,11-,13+/m1/s1.
What are the key properties of 2-[(1S,3R)-3-(3-hydroxybutyl)-2,2-dimethylcyclopropyl]cyclopent-2-en-1-one?
2-[(1S,3R)-3-(3-hydroxybutyl)-2,2-dimethylcyclopropyl]cyclopent-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-(3-hydroxybutyl)-2,2-dimethylcyclopropyl]cyclopent-2-en-1-one is sourced from PubChem (CID 11106955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).