(4S)-4-methoxy-4-methyl-2-(5-methylhex-5-en-2-yl)cyclobut-2-en-1-one

C13H20O2 — CID 15653878

IUPAC(4S)-4-methoxy-4-methyl-2-(5-methylhex-5-en-2-yl)cyclobut-2-en-1-one
SMILESC=C(C)CCC(C)C1=C[C@](C)(OC)C1=O
InChIInChI=1S/C13H20O2/c1-9(2)6-7-10(3)11-8-13(4,15-5)12(11)14/h8,10H,1,6-7H2,2-5H3/t10?,13-/m0/s1
InChIKeyGSZPIPUMTOLQAI-HQVZTVAUSA-N
MW208.30 g/mol
LogP2.89
Rot. Bonds5

About (4S)-4-methoxy-4-methyl-2-(5-methylhex-5-en-2-yl)cyclobut-2-en-1-one

(4S)-4-methoxy-4-methyl-2-(5-methylhex-5-en-2-yl)cyclobut-2-en-1-one (PubChem CID 15653878) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (4S)-4-methoxy-4-methyl-2-(5-methylhex-5-en-2-yl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-methoxy-4-methyl-2-(5-methylhex-5-en-2-yl)cyclobut-2-en-1-one
PubChem CID15653878
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(4S)-4-methoxy-4-methyl-2-(5-methylhex-5-en-2-yl)cyclobut-2-en-1-one
SMILESC=C(C)CCC(C)C1=C[C@](C)(OC)C1=O
InChIInChI=1S/C13H20O2/c1-9(2)6-7-10(3)11-8-13(4,15-5)12(11)14/h8,10H,1,6-7H2,2-5H3/t10?,13-/m0/s1
InChIKeyGSZPIPUMTOLQAI-HQVZTVAUSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one
CID 14802850
(2R)-2,6,6-trimethyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]pyran-3-one
CID 21778693
2-Butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593193
3-Butyl-4-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10082847
4-Methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 11819638
4-Butyl-4-methoxy-2-methylcyclohex-2-en-1-one
CID 134922463
1-Methoxy-6-methylbicyclo[3.2.2]non-6-en-2-one
CID 13572565
4-Hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one
CID 71439784
1-Methoxy-4-methylbicyclo(3.2.2)nona-3,6-dien-2-one
CID 101320307
2-(Cyclohexen-1-yl)-2-methylfuran-3-one
CID 68555811
1-(1-Methoxy-2-methylcyclohexa-2,5-dien-1-yl)heptan-1-one
CID 149647284
1-(1-Methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)-8-methylnonan-1-one
CID 149660976

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methoxy-4-methyl-2-(5-methylhex-5-en-2-yl)cyclobut-2-en-1-one?
The IUPAC name of (4S)-4-methoxy-4-methyl-2-(5-methylhex-5-en-2-yl)cyclobut-2-en-1-one (CID 15653878) is (4S)-4-methoxy-4-methyl-2-(5-methylhex-5-en-2-yl)cyclobut-2-en-1-one.
What is the SMILES notation for (4S)-4-methoxy-4-methyl-2-(5-methylhex-5-en-2-yl)cyclobut-2-en-1-one?
The canonical SMILES for (4S)-4-methoxy-4-methyl-2-(5-methylhex-5-en-2-yl)cyclobut-2-en-1-one is C=C(C)CCC(C)C1=C[C@](C)(OC)C1=O.
What is the InChIKey of (4S)-4-methoxy-4-methyl-2-(5-methylhex-5-en-2-yl)cyclobut-2-en-1-one?
The InChIKey is GSZPIPUMTOLQAI-HQVZTVAUSA-N. The full InChI is InChI=1S/C13H20O2/c1-9(2)6-7-10(3)11-8-13(4,15-5)12(11)14/h8,10H,1,6-7H2,2-5H3/t10?,13-/m0/s1.
What are the key properties of (4S)-4-methoxy-4-methyl-2-(5-methylhex-5-en-2-yl)cyclobut-2-en-1-one?
(4S)-4-methoxy-4-methyl-2-(5-methylhex-5-en-2-yl)cyclobut-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methoxy-4-methyl-2-(5-methylhex-5-en-2-yl)cyclobut-2-en-1-one is sourced from PubChem (CID 15653878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).