(E,3S)-3,5-dimethylnon-4-enal

C11H20O — CID 100974703

IUPAC(E,3S)-3,5-dimethylnon-4-enal
SMILESCCCC/C(C)=C/[C@@H](C)CC=O
InChIInChI=1S/C11H20O/c1-4-5-6-10(2)9-11(3)7-8-12/h8-9,11H,4-7H2,1-3H3/b10-9+/t11-/m0/s1
InChIKeyVRRPFMZJJNTIHN-USKTWTLRSA-N
MW168.28 g/mol
LogP3.35
Rot. Bonds6

About (E,3S)-3,5-dimethylnon-4-enal

(E,3S)-3,5-dimethylnon-4-enal (PubChem CID 100974703) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is (E,3S)-3,5-dimethylnon-4-enal.

Molecular Properties

Compound Name(E,3S)-3,5-dimethylnon-4-enal
PubChem CID100974703
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name(E,3S)-3,5-dimethylnon-4-enal
SMILESCCCC/C(C)=C/[C@@H](C)CC=O
InChIInChI=1S/C11H20O/c1-4-5-6-10(2)9-11(3)7-8-12/h8-9,11H,4-7H2,1-3H3/b10-9+/t11-/m0/s1
InChIKeyVRRPFMZJJNTIHN-USKTWTLRSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.35
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

5-ethyl-3-methylhept-4-enal
CID 164909436
4,6-dimethyloct-4-enal
CID 71411187
4-methyltetradec-3-en-2-ol
CID 71428210
(E)-5-methylnon-4-enal
CID 101111838
(E)-1,1-dimethoxy-3-methylhept-2-ene
CID 13244487
3-methyldec-2-ene
CID 550799
(E)-3-methylnonadec-2-ene
CID 23160392
(E)-3-methyltridec-2-ene
CID 22000795
3-methyloct-2-enal
CID 54333143
1-fluoro-2,4-dimethylhept-3-ene
CID 155390379
4-oxobutan-2-yl pentanoate
CID 88537398
(E)-3,5-dimethyloct-4-enoic acid
CID 155169082

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3,5-dimethylnon-4-enal?
The IUPAC name of (E,3S)-3,5-dimethylnon-4-enal (CID 100974703) is (E,3S)-3,5-dimethylnon-4-enal.
What is the SMILES notation for (E,3S)-3,5-dimethylnon-4-enal?
The canonical SMILES for (E,3S)-3,5-dimethylnon-4-enal is CCCC/C(C)=C/[C@@H](C)CC=O.
What is the InChIKey of (E,3S)-3,5-dimethylnon-4-enal?
The InChIKey is VRRPFMZJJNTIHN-USKTWTLRSA-N. The full InChI is InChI=1S/C11H20O/c1-4-5-6-10(2)9-11(3)7-8-12/h8-9,11H,4-7H2,1-3H3/b10-9+/t11-/m0/s1.
What are the key properties of (E,3S)-3,5-dimethylnon-4-enal?
(E,3S)-3,5-dimethylnon-4-enal has a molecular weight of 168.28 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3,5-dimethylnon-4-enal is sourced from PubChem (CID 100974703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).