4-prop-2-ynylnona-1,2-diene

C12H18 — CID 123989680

IUPAC4-prop-2-ynylnona-1,2-diene
SMILESC#CCC(C=C=C)CCCCC
InChIInChI=1S/C12H18/c1-4-7-8-11-12(9-5-2)10-6-3/h2,10,12H,3-4,7-9,11H2,1H3
InChIKeyKOJPLQWZDRWHTB-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.55
Rot. Bonds6

About 4-prop-2-ynylnona-1,2-diene

4-prop-2-ynylnona-1,2-diene (PubChem CID 123989680) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 4-prop-2-ynylnona-1,2-diene.

Molecular Properties

Compound Name4-prop-2-ynylnona-1,2-diene
PubChem CID123989680
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name4-prop-2-ynylnona-1,2-diene
SMILESC#CCC(C=C=C)CCCCC
InChIInChI=1S/C12H18/c1-4-7-8-11-12(9-5-2)10-6-3/h2,10,12H,3-4,7-9,11H2,1H3
InChIKeyKOJPLQWZDRWHTB-UHFFFAOYSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-methylnon-1-yne
CID 20743131
13-prop-2-ynylheptacosane
CID 170549839
6,34-bis(prop-2-ynyl)hentetracontane
CID 123247055
10-ethenylnonadecane
CID 57244946
(4S)-4-methoxyheptadec-1-yne
CID 11558040
trimethyl(non-1-yn-4-yloxy)silane
CID 10954874
(3R)-3-ethyloct-1-ene
CID 50898077
ethane;9-ethenylheptadecane;octane
CID 168985515
N-propyldodec-1-yn-4-amine
CID 114977040
2-prop-2-enyloctadecanal
CID 173235739
2-ethylheptadecanal
CID 18629573
but-1-yne;hexane
CID 18785170

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-ynylnona-1,2-diene?
The IUPAC name of 4-prop-2-ynylnona-1,2-diene (CID 123989680) is 4-prop-2-ynylnona-1,2-diene.
What is the SMILES notation for 4-prop-2-ynylnona-1,2-diene?
The canonical SMILES for 4-prop-2-ynylnona-1,2-diene is C#CCC(C=C=C)CCCCC.
What is the InChIKey of 4-prop-2-ynylnona-1,2-diene?
The InChIKey is KOJPLQWZDRWHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-4-7-8-11-12(9-5-2)10-6-3/h2,10,12H,3-4,7-9,11H2,1H3.
What are the key properties of 4-prop-2-ynylnona-1,2-diene?
4-prop-2-ynylnona-1,2-diene has a molecular weight of 162.28 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynylnona-1,2-diene is sourced from PubChem (CID 123989680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).