(2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal

C12H20O2 — CID 159356826

IUPAC(2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal
SMILESC=CCC(C)C=O.C=CC[C@H](C)C=O
InChIInChI=1S/2C6H10O/c2*1-3-4-6(2)5-7/h2*3,5-6H,1,4H2,2H3/t6-;/m0./s1
InChIKeyLIAKDIZTBDCYDM-RGMNGODLSA-N
MW196.29 g/mol
LogP2.80
Rot. Bonds6

About (2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal

(2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal (PubChem CID 159356826) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal.

Molecular Properties

Compound Name(2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal
PubChem CID159356826
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal
SMILESC=CCC(C)C=O.C=CC[C@H](C)C=O
InChIInChI=1S/2C6H10O/c2*1-3-4-6(2)5-7/h2*3,5-6H,1,4H2,2H3/t6-;/m0./s1
InChIKeyLIAKDIZTBDCYDM-RGMNGODLSA-N
XLogP2.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.80
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

2,4-dimethylhept-6-enal
CID 14532516
(2R)-2-propan-2-ylpent-4-enal
CID 44521428
4-methylhepta-2,6-dienoic acid
CID 123607563
2,5-dimethylhept-6-enal
CID 88788284
acetic acid;2,4-dimethylhepta-2,6-dien-1-ol
CID 71343494
2-methylundec-10-enal
CID 547085
4-imino-2-methylbutanal
CID 148810573
4-propan-2-ylhepta-1,6-diene
CID 14140894
4-iodopent-1-ene
CID 13244562
(4S)-4-iodopent-1-ene
CID 88562936
(2S)-2-aminopent-4-enal
CID 160694428
(4E,7Z)-2,8-dimethyldeca-4,7,9-trienal
CID 88838663

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal?
The IUPAC name of (2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal (CID 159356826) is (2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal.
What is the SMILES notation for (2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal?
The canonical SMILES for (2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal is C=CCC(C)C=O.C=CC[C@H](C)C=O.
What is the InChIKey of (2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal?
The InChIKey is LIAKDIZTBDCYDM-RGMNGODLSA-N. The full InChI is InChI=1S/2C6H10O/c2*1-3-4-6(2)5-7/h2*3,5-6H,1,4H2,2H3/t6-;/m0./s1.
What are the key properties of (2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal?
(2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal has a molecular weight of 196.29 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal is sourced from PubChem (CID 159356826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).