[6-methyl-5-(2-oxoethyl)hept-6-en-2-ylidene]-oxidooxidanium

C10H16O3 — CID 102261957

IUPAC[6-methyl-5-(2-oxoethyl)hept-6-en-2-ylidene]-oxidooxidanium
SMILESC=C(C)C(CC=O)CC/C(C)=[O+]/[O-]
InChIInChI=1S/C10H16O3/c1-8(2)10(6-7-11)5-4-9(3)13-12/h7,10H,1,4-6H2,2-3H3
InChIKeyUHNUFIBBHKJKRY-UHFFFAOYSA-N
MW184.23 g/mol
LogP0.95
Rot. Bonds6

About [6-methyl-5-(2-oxoethyl)hept-6-en-2-ylidene]-oxidooxidanium

[6-methyl-5-(2-oxoethyl)hept-6-en-2-ylidene]-oxidooxidanium (PubChem CID 102261957) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is [6-methyl-5-(2-oxoethyl)hept-6-en-2-ylidene]-oxidooxidanium.

Molecular Properties

Compound Name[6-methyl-5-(2-oxoethyl)hept-6-en-2-ylidene]-oxidooxidanium
PubChem CID102261957
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name[6-methyl-5-(2-oxoethyl)hept-6-en-2-ylidene]-oxidooxidanium
SMILESC=C(C)C(CC=O)CC/C(C)=[O+]/[O-]
InChIInChI=1S/C10H16O3/c1-8(2)10(6-7-11)5-4-9(3)13-12/h7,10H,1,4-6H2,2-3H3
InChIKeyUHNUFIBBHKJKRY-UHFFFAOYSA-N
XLogP0.95
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(4R)-5-methyl-4-(2-oxoethyl)hex-5-enoic acid
CID 122408291
4,10-dimethyl-7-prop-1-en-2-ylundeca-4,10-dienoic acid
CID 175242680
[(3R)-2-methylidene-6-oxo-3-(2-oxoethyl)heptyl] acetate
CID 13261215
(3Z,6R)-3,9-dimethyl-6-prop-1-en-2-yldeca-3,9-dien-1-ol
CID 87224782
6-methyl-3-prop-1-en-2-ylhept-6-enoic acid
CID 175242671
4-(6-methyl-3-prop-1-en-2-ylhept-6-enoxy)-4-(5-methyl-2-prop-1-en-2-ylhex-5-enoxy)butanal
CID 170968615
(3E)-6-hydroxy-3,7-dimethylocta-3,7-dienal
CID 123615369
2,7-dimethyl-5-prop-1-en-2-ylnona-1,8-diene
CID 572166
2-(2-methoxyethyl)-4-oxobutanoic acid
CID 141105257
3,7,13,17,21-pentamethyl-10-prop-1-en-2-yldocosa-2,6,12,16,20-pentaen-1-ol
CID 72753022
3-ethyl-2-methyl-6-methylideneoct-1-ene
CID 144692638
4-(dihydroxyphosphanylmethyl)-5-methylhex-5-enoic acid
CID 166931605

Frequently Asked Questions

What is the IUPAC name of [6-methyl-5-(2-oxoethyl)hept-6-en-2-ylidene]-oxidooxidanium?
The IUPAC name of [6-methyl-5-(2-oxoethyl)hept-6-en-2-ylidene]-oxidooxidanium (CID 102261957) is [6-methyl-5-(2-oxoethyl)hept-6-en-2-ylidene]-oxidooxidanium.
What is the SMILES notation for [6-methyl-5-(2-oxoethyl)hept-6-en-2-ylidene]-oxidooxidanium?
The canonical SMILES for [6-methyl-5-(2-oxoethyl)hept-6-en-2-ylidene]-oxidooxidanium is C=C(C)C(CC=O)CC/C(C)=[O+]/[O-].
What is the InChIKey of [6-methyl-5-(2-oxoethyl)hept-6-en-2-ylidene]-oxidooxidanium?
The InChIKey is UHNUFIBBHKJKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-8(2)10(6-7-11)5-4-9(3)13-12/h7,10H,1,4-6H2,2-3H3.
What are the key properties of [6-methyl-5-(2-oxoethyl)hept-6-en-2-ylidene]-oxidooxidanium?
[6-methyl-5-(2-oxoethyl)hept-6-en-2-ylidene]-oxidooxidanium has a molecular weight of 184.23 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-5-(2-oxoethyl)hept-6-en-2-ylidene]-oxidooxidanium is sourced from PubChem (CID 102261957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).