(E)-3,5-dimethyloct-2-enal

C10H18O — CID 87292171

IUPAC(E)-3,5-dimethyloct-2-enal
SMILESCCCC(C)C/C(C)=C/C=O
InChIInChI=1S/C10H18O/c1-4-5-9(2)8-10(3)6-7-11/h6-7,9H,4-5,8H2,1-3H3/b10-6+
InChIKeyNISVYPDXPBLLKZ-UXBLZVDNSA-N
MW154.25 g/mol
LogP2.96
Rot. Bonds5

About (E)-3,5-dimethyloct-2-enal

(E)-3,5-dimethyloct-2-enal (PubChem CID 87292171) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is (E)-3,5-dimethyloct-2-enal.

Molecular Properties

Compound Name(E)-3,5-dimethyloct-2-enal
PubChem CID87292171
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name(E)-3,5-dimethyloct-2-enal
SMILESCCCC(C)C/C(C)=C/C=O
InChIInChI=1S/C10H18O/c1-4-5-9(2)8-10(3)6-7-11/h6-7,9H,4-5,8H2,1-3H3/b10-6+
InChIKeyNISVYPDXPBLLKZ-UXBLZVDNSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(E)-5-hydroxy-3-methyloct-2-enal
CID 87292146
5-methoxy-3-methyloct-2-enal
CID 91583504
5-methoxy-3,6-dimethylnon-2-enal
CID 123310821
ethane;4-methylheptan-2-one
CID 142986053
(1E,3E,6S,8S,10S)-4,6,8,10-tetramethyltrideca-1,3-dien-1-ol
CID 146673582
(4E,6Z)-7-ethenyl-2,4,9-trimethyldodeca-4,6-diene
CID 174092506
5-methyloctane-2,3-dione
CID 20560355
N,4,6-trimethylnon-3-en-1-amine
CID 79599077
3-methylhexanoate
CID 22322574
5-methyl-3-propan-2-yloct-2-ene
CID 123290549
(6R)-6-methylnonane-2,4-dione
CID 98210989
(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enal
CID 14035235

Frequently Asked Questions

What is the IUPAC name of (E)-3,5-dimethyloct-2-enal?
The IUPAC name of (E)-3,5-dimethyloct-2-enal (CID 87292171) is (E)-3,5-dimethyloct-2-enal.
What is the SMILES notation for (E)-3,5-dimethyloct-2-enal?
The canonical SMILES for (E)-3,5-dimethyloct-2-enal is CCCC(C)C/C(C)=C/C=O.
What is the InChIKey of (E)-3,5-dimethyloct-2-enal?
The InChIKey is NISVYPDXPBLLKZ-UXBLZVDNSA-N. The full InChI is InChI=1S/C10H18O/c1-4-5-9(2)8-10(3)6-7-11/h6-7,9H,4-5,8H2,1-3H3/b10-6+.
What are the key properties of (E)-3,5-dimethyloct-2-enal?
(E)-3,5-dimethyloct-2-enal has a molecular weight of 154.25 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,5-dimethyloct-2-enal is sourced from PubChem (CID 87292171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).