(3S)-3-methyl-2-(2-oxopropyl)hex-5-enal

C10H16O2 — CID 143622188

IUPAC(3S)-3-methyl-2-(2-oxopropyl)hex-5-enal
SMILESC=CC[C@H](C)C(C=O)CC(C)=O
InChIInChI=1S/C10H16O2/c1-4-5-8(2)10(7-11)6-9(3)12/h4,7-8,10H,1,5-6H2,2-3H3/t8-,10?/m0/s1
InChIKeyZLEHZPLBFNOTJO-PEHGTWAWSA-N
MW168.24 g/mol
LogP1.99
Rot. Bonds6

About (3S)-3-methyl-2-(2-oxopropyl)hex-5-enal

(3S)-3-methyl-2-(2-oxopropyl)hex-5-enal (PubChem CID 143622188) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3S)-3-methyl-2-(2-oxopropyl)hex-5-enal.

Molecular Properties

Compound Name(3S)-3-methyl-2-(2-oxopropyl)hex-5-enal
PubChem CID143622188
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3S)-3-methyl-2-(2-oxopropyl)hex-5-enal
SMILESC=CC[C@H](C)C(C=O)CC(C)=O
InChIInChI=1S/C10H16O2/c1-4-5-8(2)10(7-11)6-9(3)12/h4,7-8,10H,1,5-6H2,2-3H3/t8-,10?/m0/s1
InChIKeyZLEHZPLBFNOTJO-PEHGTWAWSA-N
XLogP1.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.99
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'}

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Related Compounds

(2R)-2-propan-2-ylpent-4-enal
CID 44521428
4-ethylhept-6-en-2-one
CID 87771917
bis(2-methylpentane);4-methylpentan-2-one;4-methylpent-1-ene
CID 158440590
4-[hydroxy(dimethyl)silyl]hept-6-en-2-one
CID 10867071
4-phenylsulfanylhept-6-en-2-one
CID 13093427
(2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal
CID 159356826
4-(methoxymethyl)hept-6-en-2-one
CID 59855038
N-methyl-2-(2-oxopropyl)pent-4-enamide
CID 158794186
(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-2-(2-oxopropyl)hexanal
CID 87695330
(3R,4S)-2,3,4-trimethylhepta-1,6-diene
CID 144847395
3,4,5-trimethyl-7-oxooctanal
CID 87219709
6-methylnon-8-en-2-one
CID 87772414

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-2-(2-oxopropyl)hex-5-enal?
The IUPAC name of (3S)-3-methyl-2-(2-oxopropyl)hex-5-enal (CID 143622188) is (3S)-3-methyl-2-(2-oxopropyl)hex-5-enal.
What is the SMILES notation for (3S)-3-methyl-2-(2-oxopropyl)hex-5-enal?
The canonical SMILES for (3S)-3-methyl-2-(2-oxopropyl)hex-5-enal is C=CC[C@H](C)C(C=O)CC(C)=O.
What is the InChIKey of (3S)-3-methyl-2-(2-oxopropyl)hex-5-enal?
The InChIKey is ZLEHZPLBFNOTJO-PEHGTWAWSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-5-8(2)10(7-11)6-9(3)12/h4,7-8,10H,1,5-6H2,2-3H3/t8-,10?/m0/s1.
What are the key properties of (3S)-3-methyl-2-(2-oxopropyl)hex-5-enal?
(3S)-3-methyl-2-(2-oxopropyl)hex-5-enal has a molecular weight of 168.24 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-2-(2-oxopropyl)hex-5-enal is sourced from PubChem (CID 143622188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).