trans-(2S,5R)-2-but-3-enyl-5-methylcyclopentan-1-one

C10H16O — CID 86338735

IUPACtrans-(2S,5R)-2-but-3-enyl-5-methylcyclopentan-1-one
SMILESC=CCC[C@H]1CC[C@@H](C)C1=O
InChIInChI=1S/C10H16O/c1-3-4-5-9-7-6-8(2)10(9)11/h3,8-9H,1,4-7H2,2H3/t8-,9+/m1/s1
InChIKeySIUSODZJEVTPJM-BDAKNGLRSA-N
MW152.24 g/mol
LogP2.57
Rot. Bonds3

About trans-(2S,5R)-2-but-3-enyl-5-methylcyclopentan-1-one

trans-(2S,5R)-2-but-3-enyl-5-methylcyclopentan-1-one (PubChem CID 86338735) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is trans-(2S,5R)-2-but-3-enyl-5-methylcyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2S,5R)-2-but-3-enyl-5-methylcyclopentan-1-one
PubChem CID86338735
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Nametrans-(2S,5R)-2-but-3-enyl-5-methylcyclopentan-1-one
SMILESC=CCC[C@H]1CC[C@@H](C)C1=O
InChIInChI=1S/C10H16O/c1-3-4-5-9-7-6-8(2)10(9)11/h3,8-9H,1,4-7H2,2H3/t8-,9+/m1/s1
InChIKeySIUSODZJEVTPJM-BDAKNGLRSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-but-3-enyl-4-tert-butylcyclohexan-1-one
CID 13032700
ethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate
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6-but-3-enylcyclohex-2-en-1-one
CID 130026692
4-but-3-enyl-3-methylcyclohexan-1-one
CID 12571440
ethyl 2-(3-methyl-2-oxocyclopentyl)acetate
CID 14039356
4-but-3-enylcyclohexan-1-one
CID 130029411
1-(3-but-3-enyl-2-oxopiperidin-1-yl)butane-1,3-dione
CID 10037163
5-but-3-enyl-3-methoxycyclopent-2-en-1-one
CID 25227873
3-but-3-enyl-1-oxaspiro[4.5]decan-2-one
CID 10443046
3-but-3-enylcyclopentan-1-one
CID 13045271
6-but-3-enyl-1,4-dioxecane-5,10-dione
CID 67122890
2-but-3-enyl-4,8b-dimethyl-3-oxo-2,3a,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]indene-4-carbonitrile
CID 580259

Frequently Asked Questions

What is the IUPAC name of trans-(2S,5R)-2-but-3-enyl-5-methylcyclopentan-1-one?
The IUPAC name of trans-(2S,5R)-2-but-3-enyl-5-methylcyclopentan-1-one (CID 86338735) is trans-(2S,5R)-2-but-3-enyl-5-methylcyclopentan-1-one.
What is the SMILES notation for trans-(2S,5R)-2-but-3-enyl-5-methylcyclopentan-1-one?
The canonical SMILES for trans-(2S,5R)-2-but-3-enyl-5-methylcyclopentan-1-one is C=CCC[C@H]1CC[C@@H](C)C1=O.
What is the InChIKey of trans-(2S,5R)-2-but-3-enyl-5-methylcyclopentan-1-one?
The InChIKey is SIUSODZJEVTPJM-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H16O/c1-3-4-5-9-7-6-8(2)10(9)11/h3,8-9H,1,4-7H2,2H3/t8-,9+/m1/s1.
What are the key properties of trans-(2S,5R)-2-but-3-enyl-5-methylcyclopentan-1-one?
trans-(2S,5R)-2-but-3-enyl-5-methylcyclopentan-1-one has a molecular weight of 152.24 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5R)-2-but-3-enyl-5-methylcyclopentan-1-one is sourced from PubChem (CID 86338735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).