3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde

C10H16O2 — CID 534994

IUPAC3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde
SMILESCC(C)=CCCC1(C)OC1C=O
InChIInChI=1S/C10H16O2/c1-8(2)5-4-6-10(3)9(7-11)12-10/h5,7,9H,4,6H2,1-3H3
InChIKeyKXDDDNKGVUBFQS-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.09
Rot. Bonds4

About 3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde

3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde (PubChem CID 534994) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde.

Molecular Properties

Compound Name3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde
PubChem CID534994
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde
SMILESCC(C)=CCCC1(C)OC1C=O
InChIInChI=1S/C10H16O2/c1-8(2)5-4-6-10(3)9(7-11)12-10/h5,7,9H,4,6H2,1-3H3
InChIKeyKXDDDNKGVUBFQS-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde?
The IUPAC name of 3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde (CID 534994) is 3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde.
What is the SMILES notation for 3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde?
The canonical SMILES for 3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde is CC(C)=CCCC1(C)OC1C=O.
What is the InChIKey of 3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde?
The InChIKey is KXDDDNKGVUBFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-8(2)5-4-6-10(3)9(7-11)12-10/h5,7,9H,4,6H2,1-3H3.
What are the key properties of 3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde?
3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde 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 3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde is sourced from PubChem (CID 534994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).