(E,2S)-2-methylhept-3-enal

C8H14O — CID 124565519

IUPAC(E,2S)-2-methylhept-3-enal
SMILESCCC/C=C/[C@H](C)C=O
InChIInChI=1S/C8H14O/c1-3-4-5-6-8(2)7-9/h5-8H,3-4H2,1-2H3/b6-5+/t8-/m0/s1
InChIKeyXJFZYZSTANCBOU-GJIOHYHPSA-N
MW126.20 g/mol
LogP2.18
Rot. Bonds4

About (E,2S)-2-methylhept-3-enal

(E,2S)-2-methylhept-3-enal (PubChem CID 124565519) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is (E,2S)-2-methylhept-3-enal.

Molecular Properties

Compound Name(E,2S)-2-methylhept-3-enal
PubChem CID124565519
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name(E,2S)-2-methylhept-3-enal
SMILESCCC/C=C/[C@H](C)C=O
InChIInChI=1S/C8H14O/c1-3-4-5-6-8(2)7-9/h5-8H,3-4H2,1-2H3/b6-5+/t8-/m0/s1
InChIKeyXJFZYZSTANCBOU-GJIOHYHPSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 123442447
(2Z,5Z)-4-methylnona-2,5-diene
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CID 173250219
(6R)-6-methylnon-4-ene
CID 175484589
(E)-2,3-dimethyloct-4-ene
CID 173368392
3,4-dimethylnona-1,5-diene
CID 57098033
(3S,4S)-3-methylnon-5-en-4-amine
CID 57021355
4-methylnon-5-en-2-ol
CID 90726696
(Z)-2-aminooct-4-enal
CID 166965204
6,7,9-trimethyldec-4-ene
CID 123201610
(E)-3-bromooct-4-ene
CID 88754866
(Z)-3-fluorooct-4-ene
CID 143337170

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-methylhept-3-enal?
The IUPAC name of (E,2S)-2-methylhept-3-enal (CID 124565519) is (E,2S)-2-methylhept-3-enal.
What is the SMILES notation for (E,2S)-2-methylhept-3-enal?
The canonical SMILES for (E,2S)-2-methylhept-3-enal is CCC/C=C/[C@H](C)C=O.
What is the InChIKey of (E,2S)-2-methylhept-3-enal?
The InChIKey is XJFZYZSTANCBOU-GJIOHYHPSA-N. The full InChI is InChI=1S/C8H14O/c1-3-4-5-6-8(2)7-9/h5-8H,3-4H2,1-2H3/b6-5+/t8-/m0/s1.
What are the key properties of (E,2S)-2-methylhept-3-enal?
(E,2S)-2-methylhept-3-enal has a molecular weight of 126.20 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-methylhept-3-enal is sourced from PubChem (CID 124565519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).