4,5-dimethyl-2-(3-methylbutyl)hept-2-enal

C14H26O — CID 86146166

IUPAC4,5-dimethyl-2-(3-methylbutyl)hept-2-enal
SMILESCCC(C)C(C)C=C(C=O)CCC(C)C
InChIInChI=1S/C14H26O/c1-6-12(4)13(5)9-14(10-15)8-7-11(2)3/h9-13H,6-8H2,1-5H3
InChIKeyLCGSZNSEIUZQOI-UHFFFAOYSA-N
MW210.36 g/mol
LogP4.23
Rot. Bonds7

About 4,5-dimethyl-2-(3-methylbutyl)hept-2-enal

4,5-dimethyl-2-(3-methylbutyl)hept-2-enal (PubChem CID 86146166) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is 4,5-dimethyl-2-(3-methylbutyl)hept-2-enal.

Molecular Properties

Compound Name4,5-dimethyl-2-(3-methylbutyl)hept-2-enal
PubChem CID86146166
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name4,5-dimethyl-2-(3-methylbutyl)hept-2-enal
SMILESCCC(C)C(C)C=C(C=O)CCC(C)C
InChIInChI=1S/C14H26O/c1-6-12(4)13(5)9-14(10-15)8-7-11(2)3/h9-13H,6-8H2,1-5H3
InChIKeyLCGSZNSEIUZQOI-UHFFFAOYSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 54.23
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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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(3-methylbutyl)hept-2-enal?
The IUPAC name of 4,5-dimethyl-2-(3-methylbutyl)hept-2-enal (CID 86146166) is 4,5-dimethyl-2-(3-methylbutyl)hept-2-enal.
What is the SMILES notation for 4,5-dimethyl-2-(3-methylbutyl)hept-2-enal?
The canonical SMILES for 4,5-dimethyl-2-(3-methylbutyl)hept-2-enal is CCC(C)C(C)C=C(C=O)CCC(C)C.
What is the InChIKey of 4,5-dimethyl-2-(3-methylbutyl)hept-2-enal?
The InChIKey is LCGSZNSEIUZQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O/c1-6-12(4)13(5)9-14(10-15)8-7-11(2)3/h9-13H,6-8H2,1-5H3.
What are the key properties of 4,5-dimethyl-2-(3-methylbutyl)hept-2-enal?
4,5-dimethyl-2-(3-methylbutyl)hept-2-enal has a molecular weight of 210.36 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(3-methylbutyl)hept-2-enal is sourced from PubChem (CID 86146166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).