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

C10H16O2 — CID 12558928

IUPAC(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde
SMILESCC(C)=CCC[C@]1(C)O[C@@H]1C=O
InChIInChI=1S/C10H16O2/c1-8(2)5-4-6-10(3)9(7-11)12-10/h5,7,9H,4,6H2,1-3H3/t9-,10+/m1/s1
InChIKeyKXDDDNKGVUBFQS-ZJUUUORDSA-N
MW168.24 g/mol
LogP2.09
Rot. Bonds4

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

(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde (PubChem CID 12558928) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde
PubChem CID12558928
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde
SMILESCC(C)=CCC[C@]1(C)O[C@@H]1C=O
InChIInChI=1S/C10H16O2/c1-8(2)5-4-6-10(3)9(7-11)12-10/h5,7,9H,4,6H2,1-3H3/t9-,10+/m1/s1
InChIKeyKXDDDNKGVUBFQS-ZJUUUORDSA-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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Related Compounds

3-Methyl-3-(4-methylpent-3-en-1-yl)oxirane-2-carbaldehyde
CID 534994
2R3R-epoxyneral
CID 10931830
(1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde
CID 162992712
Ethanone, 1-[3-methyl-3-(4-methyl-3-pentenyl)oxiranyl]-
CID 536459
(t-Butyldimethylsilyl)[3-methyl-3-(4-methyl-pent-3-enyl)-oxiran-2-yl]-methanone
CID 553327
(2S,3R)-3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde
CID 10012297
Ethyl 3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carboxylate
CID 5743639
Methyl 3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carboxylate
CID 5744350
(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde
CID 11052050
3-[(Z)-hex-3-enyl]oxirane-2-carbaldehyde
CID 135080471
3-Ethoxy-3,7-dimethyl-6-octenal
CID 560111
1-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethanone
CID 639017

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde?
The IUPAC name of (2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde (CID 12558928) is (2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde.
What is the SMILES notation for (2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde?
The canonical SMILES for (2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde is CC(C)=CCC[C@]1(C)O[C@@H]1C=O.
What is the InChIKey of (2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde?
The InChIKey is KXDDDNKGVUBFQS-ZJUUUORDSA-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/t9-,10+/m1/s1.
What are the key properties of (2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde?
(2S,3S)-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 (2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde is sourced from PubChem (CID 12558928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).