(2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-4,4-dimethylhex-5-en-3-one

C15H24O2 — CID 102441802

IUPAC(2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-4,4-dimethylhex-5-en-3-one
SMILESC=CC(C)(C)C(=O)[C@@H](C)[C@@H]1CC[C@@](C)(C=C)O1
InChIInChI=1S/C15H24O2/c1-7-14(4,5)13(16)11(3)12-9-10-15(6,8-2)17-12/h7-8,11-12H,1-2,9-10H2,3-6H3/t11-,12-,15+/m0/s1
InChIKeyGJHJZCGMDGIUKC-SLEUVZQESA-N
MW236.35 g/mol
LogP3.53
Rot. Bonds5

About (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-4,4-dimethylhex-5-en-3-one

(2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-4,4-dimethylhex-5-en-3-one (PubChem CID 102441802) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-4,4-dimethylhex-5-en-3-one.

Molecular Properties

Compound Name(2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-4,4-dimethylhex-5-en-3-one
PubChem CID102441802
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-4,4-dimethylhex-5-en-3-one
SMILESC=CC(C)(C)C(=O)[C@@H](C)[C@@H]1CC[C@@](C)(C=C)O1
InChIInChI=1S/C15H24O2/c1-7-14(4,5)13(16)11(3)12-9-10-15(6,8-2)17-12/h7-8,11-12H,1-2,9-10H2,3-6H3/t11-,12-,15+/m0/s1
InChIKeyGJHJZCGMDGIUKC-SLEUVZQESA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
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 (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-4,4-dimethylhex-5-en-3-one?
The IUPAC name of (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-4,4-dimethylhex-5-en-3-one (CID 102441802) is (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-4,4-dimethylhex-5-en-3-one.
What is the SMILES notation for (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-4,4-dimethylhex-5-en-3-one?
The canonical SMILES for (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-4,4-dimethylhex-5-en-3-one is C=CC(C)(C)C(=O)[C@@H](C)[C@@H]1CC[C@@](C)(C=C)O1.
What is the InChIKey of (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-4,4-dimethylhex-5-en-3-one?
The InChIKey is GJHJZCGMDGIUKC-SLEUVZQESA-N. The full InChI is InChI=1S/C15H24O2/c1-7-14(4,5)13(16)11(3)12-9-10-15(6,8-2)17-12/h7-8,11-12H,1-2,9-10H2,3-6H3/t11-,12-,15+/m0/s1.
What are the key properties of (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-4,4-dimethylhex-5-en-3-one?
(2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-4,4-dimethylhex-5-en-3-one has a molecular weight of 236.35 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-4,4-dimethylhex-5-en-3-one is sourced from PubChem (CID 102441802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).