1,5,5-trimethyl-6-pent-4-en-1-ynylcyclohexene

C14H20 — CID 22052832

IUPAC1,5,5-trimethyl-6-pent-4-en-1-ynylcyclohexene
SMILESC=CCC#CC1C(C)=CCCC1(C)C
InChIInChI=1S/C14H20/c1-5-6-7-10-13-12(2)9-8-11-14(13,3)4/h5,9,13H,1,6,8,11H2,2-4H3
InChIKeyHYYJILCKVXLAOV-UHFFFAOYSA-N
MW188.31 g/mol
LogP3.95
Rot. Bonds1

About 1,5,5-trimethyl-6-pent-4-en-1-ynylcyclohexene

1,5,5-trimethyl-6-pent-4-en-1-ynylcyclohexene (PubChem CID 22052832) has the molecular formula C14H20 and a molecular weight of 188.31 g/mol. Its IUPAC name is 1,5,5-trimethyl-6-pent-4-en-1-ynylcyclohexene.

Molecular Properties

Compound Name1,5,5-trimethyl-6-pent-4-en-1-ynylcyclohexene
PubChem CID22052832
Molecular FormulaC14H20
Molecular Weight188.31 g/mol
Exact Mass188.16
IUPAC Name1,5,5-trimethyl-6-pent-4-en-1-ynylcyclohexene
SMILESC=CCC#CC1C(C)=CCCC1(C)C
InChIInChI=1S/C14H20/c1-5-6-7-10-13-12(2)9-8-11-14(13,3)4/h5,9,13H,1,6,8,11H2,2-4H3
InChIKeyHYYJILCKVXLAOV-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 1,5,5-trimethyl-6-pent-4-en-1-ynylcyclohexene?
The IUPAC name of 1,5,5-trimethyl-6-pent-4-en-1-ynylcyclohexene (CID 22052832) is 1,5,5-trimethyl-6-pent-4-en-1-ynylcyclohexene.
What is the SMILES notation for 1,5,5-trimethyl-6-pent-4-en-1-ynylcyclohexene?
The canonical SMILES for 1,5,5-trimethyl-6-pent-4-en-1-ynylcyclohexene is C=CCC#CC1C(C)=CCCC1(C)C.
What is the InChIKey of 1,5,5-trimethyl-6-pent-4-en-1-ynylcyclohexene?
The InChIKey is HYYJILCKVXLAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20/c1-5-6-7-10-13-12(2)9-8-11-14(13,3)4/h5,9,13H,1,6,8,11H2,2-4H3.
What are the key properties of 1,5,5-trimethyl-6-pent-4-en-1-ynylcyclohexene?
1,5,5-trimethyl-6-pent-4-en-1-ynylcyclohexene has a molecular weight of 188.31 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,5-trimethyl-6-pent-4-en-1-ynylcyclohexene is sourced from PubChem (CID 22052832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).