1-pent-4-ynylcyclohepta-1,3,5-triene

C12H14 — CID 139250201

IUPAC1-pent-4-ynylcyclohepta-1,3,5-triene
SMILESC#CCCCC1=CC=CC=CC1
InChIInChI=1S/C12H14/c1-2-3-6-9-12-10-7-4-5-8-11-12/h1,4-5,7-8,10H,3,6,9,11H2
InChIKeyITBGLNUNDLYCSE-UHFFFAOYSA-N
MW158.24 g/mol
LogP3.23
Rot. Bonds3

About 1-pent-4-ynylcyclohepta-1,3,5-triene

1-pent-4-ynylcyclohepta-1,3,5-triene (PubChem CID 139250201) has the molecular formula C12H14 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1-pent-4-ynylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-pent-4-ynylcyclohepta-1,3,5-triene
PubChem CID139250201
Molecular FormulaC12H14
Molecular Weight158.24 g/mol
Exact Mass158.11
IUPAC Name1-pent-4-ynylcyclohepta-1,3,5-triene
SMILESC#CCCCC1=CC=CC=CC1
InChIInChI=1S/C12H14/c1-2-3-6-9-12-10-7-4-5-8-11-12/h1,4-5,7-8,10H,3,6,9,11H2
InChIKeyITBGLNUNDLYCSE-UHFFFAOYSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 53.23
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

1-Ethynylcyclohexene
CID 79128
3-Ethylidenecycloheptene
CID 564542
3-Methylenecycloheptene
CID 564537
Cycloheptatrienylacetylide
CID 15203312
1-Ethinylcyclohexa-1,3-diene
CID 10944644
1-Ethenylcyclohept-1-ene
CID 12682062
1-Ethynylcycloheptene
CID 13539607
6-Fluoro-4,5-didehydro-1,2,3,6-tetrahydroazulene
CID 126659190
1,3-Cyclopentadiene, 1-(3-butynyl)
CID 556572
5-Hept-6-yn-2-ylidenecyclopenta-1,3-diene
CID 13624562
(3Z)-3-ethylidenecycloheptene
CID 21160279
(4E)-10-methyl-6-methylideneundeca-4,9-dien-1-yne
CID 162518508

Frequently Asked Questions

What is the IUPAC name of 1-pent-4-ynylcyclohepta-1,3,5-triene?
The IUPAC name of 1-pent-4-ynylcyclohepta-1,3,5-triene (CID 139250201) is 1-pent-4-ynylcyclohepta-1,3,5-triene.
What is the SMILES notation for 1-pent-4-ynylcyclohepta-1,3,5-triene?
The canonical SMILES for 1-pent-4-ynylcyclohepta-1,3,5-triene is C#CCCCC1=CC=CC=CC1.
What is the InChIKey of 1-pent-4-ynylcyclohepta-1,3,5-triene?
The InChIKey is ITBGLNUNDLYCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14/c1-2-3-6-9-12-10-7-4-5-8-11-12/h1,4-5,7-8,10H,3,6,9,11H2.
What are the key properties of 1-pent-4-ynylcyclohepta-1,3,5-triene?
1-pent-4-ynylcyclohepta-1,3,5-triene has a molecular weight of 158.24 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-4-ynylcyclohepta-1,3,5-triene is sourced from PubChem (CID 139250201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).