cyclopentene;(3E)-penta-1,3-diene;2,4,4-trimethylpent-1-ene

C18H32 — CID 6455643

IUPACcyclopentene;(3E)-penta-1,3-diene;2,4,4-trimethylpent-1-ene
SMILESC1=CCCC1.C=C(C)CC(C)(C)C.C=C/C=C/C
InChIInChI=1S/C8H16.2C5H8/c1-7(2)6-8(3,4)5;1-2-4-5-3-1;1-3-5-4-2/h1,6H2,2-5H3;1-2H,3-5H2;3-5H,1H2,2H3/b;;5-4+
InChIKeyHQRFEDPXVBLVRZ-XMOYFUIDSA-N
MW248.45 g/mol
LogP6.47
Rot. Bonds2

About cyclopentene;(3E)-penta-1,3-diene;2,4,4-trimethylpent-1-ene

cyclopentene;(3E)-penta-1,3-diene;2,4,4-trimethylpent-1-ene (PubChem CID 6455643) has the molecular formula C18H32 and a molecular weight of 248.45 g/mol. Its IUPAC name is cyclopentene;(3E)-penta-1,3-diene;2,4,4-trimethylpent-1-ene.

Molecular Properties

Compound Namecyclopentene;(3E)-penta-1,3-diene;2,4,4-trimethylpent-1-ene
PubChem CID6455643
Molecular FormulaC18H32
Molecular Weight248.45 g/mol
Exact Mass248.25
IUPAC Namecyclopentene;(3E)-penta-1,3-diene;2,4,4-trimethylpent-1-ene
SMILESC1=CCCC1.C=C(C)CC(C)(C)C.C=C/C=C/C
InChIInChI=1S/C8H16.2C5H8/c1-7(2)6-8(3,4)5;1-2-4-5-3-1;1-3-5-4-2/h1,6H2,2-5H3;1-2H,3-5H2;3-5H,1H2,2H3/b;;5-4+
InChIKeyHQRFEDPXVBLVRZ-XMOYFUIDSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.45
LogP ≤ 56.47
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 cyclopentene;(3E)-penta-1,3-diene;2,4,4-trimethylpent-1-ene?
The IUPAC name of cyclopentene;(3E)-penta-1,3-diene;2,4,4-trimethylpent-1-ene (CID 6455643) is cyclopentene;(3E)-penta-1,3-diene;2,4,4-trimethylpent-1-ene.
What is the SMILES notation for cyclopentene;(3E)-penta-1,3-diene;2,4,4-trimethylpent-1-ene?
The canonical SMILES for cyclopentene;(3E)-penta-1,3-diene;2,4,4-trimethylpent-1-ene is C1=CCCC1.C=C(C)CC(C)(C)C.C=C/C=C/C.
What is the InChIKey of cyclopentene;(3E)-penta-1,3-diene;2,4,4-trimethylpent-1-ene?
The InChIKey is HQRFEDPXVBLVRZ-XMOYFUIDSA-N. The full InChI is InChI=1S/C8H16.2C5H8/c1-7(2)6-8(3,4)5;1-2-4-5-3-1;1-3-5-4-2/h1,6H2,2-5H3;1-2H,3-5H2;3-5H,1H2,2H3/b;;5-4+.
What are the key properties of cyclopentene;(3E)-penta-1,3-diene;2,4,4-trimethylpent-1-ene?
cyclopentene;(3E)-penta-1,3-diene;2,4,4-trimethylpent-1-ene has a molecular weight of 248.45 g/mol, XLogP of 6.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentene;(3E)-penta-1,3-diene;2,4,4-trimethylpent-1-ene is sourced from PubChem (CID 6455643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).