4-[(2R,5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one

C15H24O2 — CID 159576346

IUPAC4-[(2R,5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one
SMILESC=C1C[C@H](C=CC(C)=O)O[C@H]1CCC(C)(C)C
InChIInChI=1S/C15H24O2/c1-11-10-13(7-6-12(2)16)17-14(11)8-9-15(3,4)5/h6-7,13-14H,1,8-10H2,2-5H3/t13-,14-/m0/s1
InChIKeyMILLAUWSHMMEFK-KBPBESRZSA-N
MW236.35 g/mol
LogP3.67
Rot. Bonds4

About 4-[(2R,5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one

4-[(2R,5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one (PubChem CID 159576346) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 4-[(2R,5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name4-[(2R,5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one
PubChem CID159576346
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name4-[(2R,5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one
SMILESC=C1C[C@H](C=CC(C)=O)O[C@H]1CCC(C)(C)C
InChIInChI=1S/C15H24O2/c1-11-10-13(7-6-12(2)16)17-14(11)8-9-15(3,4)5/h6-7,13-14H,1,8-10H2,2-5H3/t13-,14-/m0/s1
InChIKeyMILLAUWSHMMEFK-KBPBESRZSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3aR,11aS)-3a-Methyl-3,3a,4,5,6,7-hexahydrobenzo[1,7]cyclohepta[1,2-b]furan-9(2H)-one
CID 66557191
(3aR,12aS)-3a-Methyl-3a,4,5,6,7,8-hexahydro-2H-benzo[1,8]cycloocta[1,2-b]furan-10(3H)-one
CID 66557276
(E)-4-(2,6,6-trimethyl-3-prop-2-enoxycyclohexen-1-yl)but-3-en-2-one
CID 100965051
methyl (E)-4-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]but-2-enoate
CID 134981105
(2R)-4-methyl-2-(2,6,6-trimethylcyclohexen-1-yl)-2H-furan-5-one
CID 139057421
(1R)-5-methyl-2-oxatricyclo[9.4.0.01,5]pentadeca-11,14-dien-13-one
CID 71728848
(1E)-1-[(2R,4S,5S)-2-ethyl-4,5-dimethyloxolan-3-ylidene]propan-2-one
CID 89889098
2-(3-methylnonan-3-yl)-2H-furan-5-one
CID 126514050
2-(3-Methylnonan-3-yl)-2,3-dihydropyran-6-one
CID 126514106
2-(7-methyltetradecan-7-yl)-2H-furan-5-one
CID 129028144
2-(4-methyldecan-4-yl)-2H-furan-5-one
CID 129213274
2-(2-methylnonan-2-yl)-2H-furan-5-one
CID 129257118

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one?
The IUPAC name of 4-[(2R,5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one (CID 159576346) is 4-[(2R,5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one.
What is the SMILES notation for 4-[(2R,5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one?
The canonical SMILES for 4-[(2R,5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one is C=C1C[C@H](C=CC(C)=O)O[C@H]1CCC(C)(C)C.
What is the InChIKey of 4-[(2R,5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one?
The InChIKey is MILLAUWSHMMEFK-KBPBESRZSA-N. The full InChI is InChI=1S/C15H24O2/c1-11-10-13(7-6-12(2)16)17-14(11)8-9-15(3,4)5/h6-7,13-14H,1,8-10H2,2-5H3/t13-,14-/m0/s1.
What are the key properties of 4-[(2R,5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one?
4-[(2R,5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one is sourced from PubChem (CID 159576346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).