(2S)-2-methylhex-5-ynal

C7H10O — CID 58067912

IUPAC(2S)-2-methylhex-5-ynal
SMILESC#CCCC(C)C=O
InChIInChI=1S/C7H10O/c1-3-4-5-7(2)6-8/h1,6-7H,4-5H2,2H3
InChIKeySETBWOIZNYKNLH-UHFFFAOYSA-N
MW110.16 g/mol
LogP1.23
Rot. Bonds3

About (2S)-2-methylhex-5-ynal

(2S)-2-methylhex-5-ynal (PubChem CID 58067912) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is (2S)-2-methylhex-5-ynal.

Molecular Properties

Compound Name(2S)-2-methylhex-5-ynal
PubChem CID58067912
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name(2S)-2-methylhex-5-ynal
SMILESC#CCCC(C)C=O
InChIInChI=1S/C7H10O/c1-3-4-5-7(2)6-8/h1,6-7H,4-5H2,2H3
InChIKeySETBWOIZNYKNLH-UHFFFAOYSA-N
XLogP1.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.23
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methylhex-5-ynal?
The IUPAC name of (2S)-2-methylhex-5-ynal (CID 58067912) is (2S)-2-methylhex-5-ynal.
What is the SMILES notation for (2S)-2-methylhex-5-ynal?
The canonical SMILES for (2S)-2-methylhex-5-ynal is C#CCCC(C)C=O.
What is the InChIKey of (2S)-2-methylhex-5-ynal?
The InChIKey is SETBWOIZNYKNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O/c1-3-4-5-7(2)6-8/h1,6-7H,4-5H2,2H3.
What are the key properties of (2S)-2-methylhex-5-ynal?
(2S)-2-methylhex-5-ynal has a molecular weight of 110.16 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methylhex-5-ynal is sourced from PubChem (CID 58067912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).