4-[(1S,4R)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]butan-2-one

C15H26O2 — CID 163071239

IUPAC4-[(1S,4R)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]butan-2-one
SMILESC=C(CCCO)[C@@H]1CC(C)(C)[C@H]1CCC(C)=O
InChIInChI=1S/C15H26O2/c1-11(6-5-9-16)13-10-15(3,4)14(13)8-7-12(2)17/h13-14,16H,1,5-10H2,2-4H3/t13-,14-/m0/s1
InChIKeyMAIZBVUEICRYMG-KBPBESRZSA-N
MW238.37 g/mol
LogP3.35
Rot. Bonds7

About 4-[(1S,4R)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]butan-2-one

4-[(1S,4R)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]butan-2-one (PubChem CID 163071239) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 4-[(1S,4R)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]butan-2-one.

Molecular Properties

Compound Name4-[(1S,4R)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]butan-2-one
PubChem CID163071239
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name4-[(1S,4R)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]butan-2-one
SMILESC=C(CCCO)[C@@H]1CC(C)(C)[C@H]1CCC(C)=O
InChIInChI=1S/C15H26O2/c1-11(6-5-9-16)13-10-15(3,4)14(13)8-7-12(2)17/h13-14,16H,1,5-10H2,2-4H3/t13-,14-/m0/s1
InChIKeyMAIZBVUEICRYMG-KBPBESRZSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4R)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]butan-2-one?
The IUPAC name of 4-[(1S,4R)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]butan-2-one (CID 163071239) is 4-[(1S,4R)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]butan-2-one.
What is the SMILES notation for 4-[(1S,4R)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]butan-2-one?
The canonical SMILES for 4-[(1S,4R)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]butan-2-one is C=C(CCCO)[C@@H]1CC(C)(C)[C@H]1CCC(C)=O.
What is the InChIKey of 4-[(1S,4R)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]butan-2-one?
The InChIKey is MAIZBVUEICRYMG-KBPBESRZSA-N. The full InChI is InChI=1S/C15H26O2/c1-11(6-5-9-16)13-10-15(3,4)14(13)8-7-12(2)17/h13-14,16H,1,5-10H2,2-4H3/t13-,14-/m0/s1.
What are the key properties of 4-[(1S,4R)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]butan-2-one?
4-[(1S,4R)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]butan-2-one has a molecular weight of 238.37 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4R)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]butan-2-one is sourced from PubChem (CID 163071239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).