4-methyl-1-[(2S,3S)-2-methyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxiran-2-yl]pent-3-en-2-one

C20H30O2 — CID 162944188

IUPAC4-methyl-1-[(2S,3S)-2-methyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxiran-2-yl]pent-3-en-2-one
SMILESC=CC(=C)CC/C=C(\C)CC[C@@H]1O[C@@]1(C)CC(=O)C=C(C)C
InChIInChI=1S/C20H30O2/c1-7-16(4)9-8-10-17(5)11-12-19-20(6,22-19)14-18(21)13-15(2)3/h7,10,13,19H,1,4,8-9,11-12,14H2,2-3,5-6H3/b17-10+/t19-,20-/m0/s1
InChIKeyQRINGOPCSWYDCI-RKBZZOKASA-N
MW302.46 g/mol
LogP5.32
Rot. Bonds10

About 4-methyl-1-[(2S,3S)-2-methyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxiran-2-yl]pent-3-en-2-one

4-methyl-1-[(2S,3S)-2-methyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxiran-2-yl]pent-3-en-2-one (PubChem CID 162944188) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 4-methyl-1-[(2S,3S)-2-methyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxiran-2-yl]pent-3-en-2-one.

Molecular Properties

Compound Name4-methyl-1-[(2S,3S)-2-methyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxiran-2-yl]pent-3-en-2-one
PubChem CID162944188
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name4-methyl-1-[(2S,3S)-2-methyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxiran-2-yl]pent-3-en-2-one
SMILESC=CC(=C)CC/C=C(\C)CC[C@@H]1O[C@@]1(C)CC(=O)C=C(C)C
InChIInChI=1S/C20H30O2/c1-7-16(4)9-8-10-17(5)11-12-19-20(6,22-19)14-18(21)13-15(2)3/h7,10,13,19H,1,4,8-9,11-12,14H2,2-3,5-6H3/b17-10+/t19-,20-/m0/s1
InChIKeyQRINGOPCSWYDCI-RKBZZOKASA-N
XLogP5.32
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.32
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-methyl-1-[(2S,3S)-2-methyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxiran-2-yl]pent-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

Germacrone 4,5-epoxide
CID 13922652
(1S,10S,E)-6,10-dimethyl-3-(propan-2-ylidene)-11-oxabicyclo[8.1.0]undec-6-en-4-one
CID 11637239
6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one
CID 155522167
(1R,6E,10S)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-4-one
CID 163003032
Leptodienone B
CID 25110933
Leptodienone A
CID 25110932
Lophodienone
CID 16099468
4,5-Epoxygermacrone
CID 13922654
(4S,5S)-(+)-Germacrone 4,5-epoxide
CID 13922653
(+)-Germacrone-4,5-epoxide
CID 73037839
1,10-Epoxygermacrone
CID 15139241
(1R,6Z,10R)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-4-one
CID 90471495

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2S,3S)-2-methyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxiran-2-yl]pent-3-en-2-one?
The IUPAC name of 4-methyl-1-[(2S,3S)-2-methyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxiran-2-yl]pent-3-en-2-one (CID 162944188) is 4-methyl-1-[(2S,3S)-2-methyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxiran-2-yl]pent-3-en-2-one.
What is the SMILES notation for 4-methyl-1-[(2S,3S)-2-methyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxiran-2-yl]pent-3-en-2-one?
The canonical SMILES for 4-methyl-1-[(2S,3S)-2-methyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxiran-2-yl]pent-3-en-2-one is C=CC(=C)CC/C=C(\C)CC[C@@H]1O[C@@]1(C)CC(=O)C=C(C)C.
What is the InChIKey of 4-methyl-1-[(2S,3S)-2-methyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxiran-2-yl]pent-3-en-2-one?
The InChIKey is QRINGOPCSWYDCI-RKBZZOKASA-N. The full InChI is InChI=1S/C20H30O2/c1-7-16(4)9-8-10-17(5)11-12-19-20(6,22-19)14-18(21)13-15(2)3/h7,10,13,19H,1,4,8-9,11-12,14H2,2-3,5-6H3/b17-10+/t19-,20-/m0/s1.
What are the key properties of 4-methyl-1-[(2S,3S)-2-methyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxiran-2-yl]pent-3-en-2-one?
4-methyl-1-[(2S,3S)-2-methyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxiran-2-yl]pent-3-en-2-one has a molecular weight of 302.46 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2S,3S)-2-methyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxiran-2-yl]pent-3-en-2-one is sourced from PubChem (CID 162944188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).