2-prop-2-ynylhexanal

C9H14O — CID 86208390

IUPAC2-prop-2-ynylhexanal
SMILESC#CCC(C=O)CCCC
InChIInChI=1S/C9H14O/c1-3-5-7-9(8-10)6-4-2/h2,8-9H,3,5-7H2,1H3
InChIKeyFWWGBWMXADFWOF-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.02
Rot. Bonds5

About 2-prop-2-ynylhexanal

2-prop-2-ynylhexanal (PubChem CID 86208390) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 2-prop-2-ynylhexanal.

Molecular Properties

Compound Name2-prop-2-ynylhexanal
PubChem CID86208390
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name2-prop-2-ynylhexanal
SMILESC#CCC(C=O)CCCC
InChIInChI=1S/C9H14O/c1-3-5-7-9(8-10)6-4-2/h2,8-9H,3,5-7H2,1H3
InChIKeyFWWGBWMXADFWOF-UHFFFAOYSA-N
XLogP2.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylhexanal?
The IUPAC name of 2-prop-2-ynylhexanal (CID 86208390) is 2-prop-2-ynylhexanal.
What is the SMILES notation for 2-prop-2-ynylhexanal?
The canonical SMILES for 2-prop-2-ynylhexanal is C#CCC(C=O)CCCC.
What is the InChIKey of 2-prop-2-ynylhexanal?
The InChIKey is FWWGBWMXADFWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-3-5-7-9(8-10)6-4-2/h2,8-9H,3,5-7H2,1H3.
What are the key properties of 2-prop-2-ynylhexanal?
2-prop-2-ynylhexanal has a molecular weight of 138.21 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylhexanal is sourced from PubChem (CID 86208390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).