buta-1,3-diene;ethene;prop-1-ene

C9H16 — CID 19841757

IUPACbuta-1,3-diene;ethene;prop-1-ene
SMILESC=C.C=CC.C=CC=C
InChIInChI=1S/C4H6.C3H6.C2H4/c1-3-4-2;1-3-2;1-2/h3-4H,1-2H2;3H,1H2,2H3;1-2H2
InChIKeyQTDYSJCXKRKEGR-UHFFFAOYSA-N
MW124.23 g/mol
LogP3.35
Rot. Bonds1

About buta-1,3-diene;ethene;prop-1-ene

buta-1,3-diene;ethene;prop-1-ene (PubChem CID 19841757) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is buta-1,3-diene;ethene;prop-1-ene.

Molecular Properties

Compound Namebuta-1,3-diene;ethene;prop-1-ene
PubChem CID19841757
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Namebuta-1,3-diene;ethene;prop-1-ene
SMILESC=C.C=CC.C=CC=C
InChIInChI=1S/C4H6.C3H6.C2H4/c1-3-4-2;1-3-2;1-2/h3-4H,1-2H2;3H,1H2,2H3;1-2H2
InChIKeyQTDYSJCXKRKEGR-UHFFFAOYSA-N
XLogP3.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethene;prop-1-ene?
The IUPAC name of buta-1,3-diene;ethene;prop-1-ene (CID 19841757) is buta-1,3-diene;ethene;prop-1-ene.
What is the SMILES notation for buta-1,3-diene;ethene;prop-1-ene?
The canonical SMILES for buta-1,3-diene;ethene;prop-1-ene is C=C.C=CC.C=CC=C.
What is the InChIKey of buta-1,3-diene;ethene;prop-1-ene?
The InChIKey is QTDYSJCXKRKEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6.C3H6.C2H4/c1-3-4-2;1-3-2;1-2/h3-4H,1-2H2;3H,1H2,2H3;1-2H2.
What are the key properties of buta-1,3-diene;ethene;prop-1-ene?
buta-1,3-diene;ethene;prop-1-ene has a molecular weight of 124.23 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethene;prop-1-ene is sourced from PubChem (CID 19841757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).