(E)-2-methylbut-2-enal

C10H16O2 — CID 158119475

IUPAC(E)-2-methylbut-2-enal
SMILESC/C=C(\C)C=O.C/C=C(\C)C=O
InChIInChI=1S/2C5H8O/c2*1-3-5(2)4-6/h2*3-4H,1-2H3/b2*5-3+
InChIKeyFRKRPSCWIKKMKP-NFMSUCEZSA-N
MW168.24 g/mol
LogP2.30
Rot. Bonds2

About (E)-2-methylbut-2-enal

(E)-2-methylbut-2-enal (PubChem CID 158119475) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (E)-2-methylbut-2-enal.

Molecular Properties

Compound Name(E)-2-methylbut-2-enal
PubChem CID158119475
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(E)-2-methylbut-2-enal
SMILESC/C=C(\C)C=O.C/C=C(\C)C=O
InChIInChI=1S/2C5H8O/c2*1-3-5(2)4-6/h2*3-4H,1-2H3/b2*5-3+
InChIKeyFRKRPSCWIKKMKP-NFMSUCEZSA-N
XLogP2.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.30
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'}

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Related Compounds

trans-2-Methyl-2-butenal
CID 5321950
2-Methyl-2-butenal
CID 10336
Npc269442
CID 6028462
(2E,4E,6E)-2,7-Dimethyl-2,4,6-octatrienedial
CID 6504517
2,7-Dimethylocta-2,4,6-trienedial
CID 107624
(E,E,E)-2,7-Dimethylocta-2,4,6-trienedial
CID 6437347
2-Methyl-2-butenedial
CID 53436345
E,E-2-Methyl-2,4-hexadienedial
CID 14200653
2-Methylbut-2-ene-1,4-dial
CID 22791133
Methylhexadiendial
CID 85594299
CID 118196831
CID 118196831
(2e,4z,6e)-2,7-Dimethylocta-2,4,6-triene-1,8-dialdehyde
CID 129711502

Frequently Asked Questions

What is the IUPAC name of (E)-2-methylbut-2-enal?
The IUPAC name of (E)-2-methylbut-2-enal (CID 158119475) is (E)-2-methylbut-2-enal.
What is the SMILES notation for (E)-2-methylbut-2-enal?
The canonical SMILES for (E)-2-methylbut-2-enal is C/C=C(\C)C=O.C/C=C(\C)C=O.
What is the InChIKey of (E)-2-methylbut-2-enal?
The InChIKey is FRKRPSCWIKKMKP-NFMSUCEZSA-N. The full InChI is InChI=1S/2C5H8O/c2*1-3-5(2)4-6/h2*3-4H,1-2H3/b2*5-3+.
What are the key properties of (E)-2-methylbut-2-enal?
(E)-2-methylbut-2-enal has a molecular weight of 168.24 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylbut-2-enal is sourced from PubChem (CID 158119475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).