2-ethyl-2,3,7-trimethyloct-6-enal

C13H24O — CID 54472042

IUPAC2-ethyl-2,3,7-trimethyloct-6-enal
SMILESCCC(C)(C=O)C(C)CCC=C(C)C
InChIInChI=1S/C13H24O/c1-6-13(5,10-14)12(4)9-7-8-11(2)3/h8,10,12H,6-7,9H2,1-5H3
InChIKeyXJAIABDTQDBIQS-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.98
Rot. Bonds6

About 2-ethyl-2,3,7-trimethyloct-6-enal

2-ethyl-2,3,7-trimethyloct-6-enal (PubChem CID 54472042) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 2-ethyl-2,3,7-trimethyloct-6-enal.

Molecular Properties

Compound Name2-ethyl-2,3,7-trimethyloct-6-enal
PubChem CID54472042
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name2-ethyl-2,3,7-trimethyloct-6-enal
SMILESCCC(C)(C=O)C(C)CCC=C(C)C
InChIInChI=1S/C13H24O/c1-6-13(5,10-14)12(4)9-7-8-11(2)3/h8,10,12H,6-7,9H2,1-5H3
InChIKeyXJAIABDTQDBIQS-UHFFFAOYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.98
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

2-butan-2-yl-2,5-dimethylhex-4-enal
CID 134976024
3,3,4,8-tetramethylnon-7-en-2-ol
CID 58555248
(7R)-6,6,7,11-tetramethyldodec-10-en-5-one
CID 87515653
3,7-dimethyl-2-propyloct-6-enoic acid
CID 91153556
2,6-dimethylhept-5-enal
CID 158364508
N,N-bis(6-methylhept-5-en-2-yl)formamide
CID 2867109
2,2,3,7-tetramethyloct-6-enyl acetate
CID 155155943
2-(1-hydroxyethyl)-6-methylhept-5-enoic acid
CID 54182717
6-ethyl-2,6,7-trimethylnon-2-ene
CID 123408225
2,6-dimethylhept-5-enyl 2-hydroxy-2-methylpropanoate
CID 166505129
2,4-dimethyl-2-(5-methylhex-4-enyl)pentanedial
CID 10823036
bis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate
CID 134992148

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,3,7-trimethyloct-6-enal?
The IUPAC name of 2-ethyl-2,3,7-trimethyloct-6-enal (CID 54472042) is 2-ethyl-2,3,7-trimethyloct-6-enal.
What is the SMILES notation for 2-ethyl-2,3,7-trimethyloct-6-enal?
The canonical SMILES for 2-ethyl-2,3,7-trimethyloct-6-enal is CCC(C)(C=O)C(C)CCC=C(C)C.
What is the InChIKey of 2-ethyl-2,3,7-trimethyloct-6-enal?
The InChIKey is XJAIABDTQDBIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-6-13(5,10-14)12(4)9-7-8-11(2)3/h8,10,12H,6-7,9H2,1-5H3.
What are the key properties of 2-ethyl-2,3,7-trimethyloct-6-enal?
2-ethyl-2,3,7-trimethyloct-6-enal has a molecular weight of 196.33 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,3,7-trimethyloct-6-enal is sourced from PubChem (CID 54472042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).