5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enal

C10H16O2 — CID 71356492

IUPAC5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enal
SMILESCC(=CC=O)CCC1OC1(C)C
InChIInChI=1S/C10H16O2/c1-8(6-7-11)4-5-9-10(2,3)12-9/h6-7,9H,4-5H2,1-3H3
InChIKeyVZUZJYDKCIVBDN-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.09
Rot. Bonds4

About 5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enal

5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enal (PubChem CID 71356492) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enal.

Molecular Properties

Compound Name5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enal
PubChem CID71356492
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enal
SMILESCC(=CC=O)CCC1OC1(C)C
InChIInChI=1S/C10H16O2/c1-8(6-7-11)4-5-9-10(2,3)12-9/h6-7,9H,4-5H2,1-3H3
InChIKeyVZUZJYDKCIVBDN-UHFFFAOYSA-N
XLogP2.09
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(R-(E,E))-6,10-Dimethyl-12-(3,3-dimethyloxiranyl)-5,9-dodecadien-2-one
CID 6446781
(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
CID 49859558
(2E)a5a(3,3adimethyloxirana2ayl)a3amethylpenta2a enal
CID 11521148
(2Z,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-2,6,10-trienal
CID 162940471
(2E,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-2,6,10-trienal
CID 162940472
(2Z)a5a(3,3adimethyloxirana2ayl)a3amethylpenta2a enal
CID 15173122
(E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-one
CID 11095895
2,2-dimethyl-3-[(E)-3-methylpent-3-enyl]oxirane
CID 21546600
5-Methoxy-3,7-dimethyloct-2-enal
CID 87292010
(2e,6e,10e,14e)-18,19-Epoxy-6,11,15,19-tetramethyl-2,6,10,14-eicosatetraenal
CID 129725201
(e,e,10s)-10,11-Epoxy-3,7,11-trimethyl-2,6-dodecadiene
CID 134692227
(5E,9E)-12-(3,3-dimethyloxiran-2-yl)-6,10-dimethyldodeca-5,9-dien-2-one
CID 14039501

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enal?
The IUPAC name of 5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enal (CID 71356492) is 5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enal.
What is the SMILES notation for 5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enal?
The canonical SMILES for 5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enal is CC(=CC=O)CCC1OC1(C)C.
What is the InChIKey of 5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enal?
The InChIKey is VZUZJYDKCIVBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-8(6-7-11)4-5-9-10(2,3)12-9/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enal?
5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enal has a molecular weight of 168.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enal is sourced from PubChem (CID 71356492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).