2-ethyl-2-methylhex-5-ynal

C9H14O — CID 131070429

IUPAC2-ethyl-2-methylhex-5-ynal
SMILESC#CCCC(C)(C=O)CC
InChIInChI=1S/C9H14O/c1-4-6-7-9(3,5-2)8-10/h1,8H,5-7H2,2-3H3
InChIKeyVBUGMMYNEVDCGC-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.02
Rot. Bonds4

About 2-ethyl-2-methylhex-5-ynal

2-ethyl-2-methylhex-5-ynal (PubChem CID 131070429) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 2-ethyl-2-methylhex-5-ynal.

Molecular Properties

Compound Name2-ethyl-2-methylhex-5-ynal
PubChem CID131070429
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name2-ethyl-2-methylhex-5-ynal
SMILESC#CCCC(C)(C=O)CC
InChIInChI=1S/C9H14O/c1-4-6-7-9(3,5-2)8-10/h1,8H,5-7H2,2-3H3
InChIKeyVBUGMMYNEVDCGC-UHFFFAOYSA-N
XLogP2.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylhept-6-ynal
CID 122240233
2-ethyl-2,6-dimethylheptanal
CID 57421645
2-methyl-2-propylpentanal
CID 12587446
2-ethyl-2,8-dimethylnonanal
CID 122553667
3,3-dimethylbut-1-yne;pent-1-yne
CID 159623707
2-methylhex-5-yn-2-ol
CID 10996988
2-ethyl-2-methyldec-8-enal
CID 54065132
5-ethoxy-5-methylhex-1-yne
CID 126603890
2-(azepan-1-ylmethyl)-2-methylbutanal
CID 62276365
3-methyloct-7-yne-3,4-diol
CID 103448564
6,6-dimethyldec-9-yn-5-one
CID 86247441
(Z)-5-ethyl-3,5-dimethylnon-3-en-8-yn-4-ol
CID 129019334

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methylhex-5-ynal?
The IUPAC name of 2-ethyl-2-methylhex-5-ynal (CID 131070429) is 2-ethyl-2-methylhex-5-ynal.
What is the SMILES notation for 2-ethyl-2-methylhex-5-ynal?
The canonical SMILES for 2-ethyl-2-methylhex-5-ynal is C#CCCC(C)(C=O)CC.
What is the InChIKey of 2-ethyl-2-methylhex-5-ynal?
The InChIKey is VBUGMMYNEVDCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-4-6-7-9(3,5-2)8-10/h1,8H,5-7H2,2-3H3.
What are the key properties of 2-ethyl-2-methylhex-5-ynal?
2-ethyl-2-methylhex-5-ynal has a molecular weight of 138.21 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methylhex-5-ynal is sourced from PubChem (CID 131070429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).