nona-1,8-dien-3-yne

C9H12 — CID 154719771

IUPACnona-1,8-dien-3-yne
SMILESC=CC#CCCCC=C
InChIInChI=1S/C9H12/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5,7,9H2
InChIKeyDMKVNGYHXJVHBM-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.53
Rot. Bonds3

About nona-1,8-dien-3-yne

nona-1,8-dien-3-yne (PubChem CID 154719771) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is nona-1,8-dien-3-yne.

Molecular Properties

Compound Namenona-1,8-dien-3-yne
PubChem CID154719771
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Namenona-1,8-dien-3-yne
SMILESC=CC#CCCCC=C
InChIInChI=1S/C9H12/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5,7,9H2
InChIKeyDMKVNGYHXJVHBM-UHFFFAOYSA-N
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nona-1,8-dien-3-yne?
The IUPAC name of nona-1,8-dien-3-yne (CID 154719771) is nona-1,8-dien-3-yne.
What is the SMILES notation for nona-1,8-dien-3-yne?
The canonical SMILES for nona-1,8-dien-3-yne is C=CC#CCCCC=C.
What is the InChIKey of nona-1,8-dien-3-yne?
The InChIKey is DMKVNGYHXJVHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5,7,9H2.
What are the key properties of nona-1,8-dien-3-yne?
nona-1,8-dien-3-yne has a molecular weight of 120.19 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for nona-1,8-dien-3-yne is sourced from PubChem (CID 154719771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).