(1Z,3Z)-5-phenylcycloocta-1,3-dien-6-yne

C14H12 — CID 144588966

IUPAC(1Z,3Z)-5-phenylcycloocta-1,3-dien-6-yne
SMILESC1#CC(c2ccccc2)/C=C\C=C/C1
InChIInChI=1S/C14H12/c1-2-5-9-13(10-6-3-1)14-11-7-4-8-12-14/h1-2,4-5,7-9,11-13H,3H2/b2-1-,9-5-
InChIKeyKLYKRBPZXPSPOZ-HBRSPCJUSA-N
MW180.25 g/mol
LogP3.29
Rot. Bonds1

About (1Z,3Z)-5-phenylcycloocta-1,3-dien-6-yne

(1Z,3Z)-5-phenylcycloocta-1,3-dien-6-yne (PubChem CID 144588966) has the molecular formula C14H12 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1Z,3Z)-5-phenylcycloocta-1,3-dien-6-yne.

Molecular Properties

Compound Name(1Z,3Z)-5-phenylcycloocta-1,3-dien-6-yne
PubChem CID144588966
Molecular FormulaC14H12
Molecular Weight180.25 g/mol
Exact Mass180.09
IUPAC Name(1Z,3Z)-5-phenylcycloocta-1,3-dien-6-yne
SMILESC1#CC(c2ccccc2)/C=C\C=C/C1
InChIInChI=1S/C14H12/c1-2-5-9-13(10-6-3-1)14-11-7-4-8-12-14/h1-2,4-5,7-9,11-13H,3H2/b2-1-,9-5-
InChIKeyKLYKRBPZXPSPOZ-HBRSPCJUSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

cyclopenta-2,4-dien-1-ylbenzene
CID 10917557
benzene;cyclopropylbenzene
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CID 98158916
(1R,6R)-6-phenylcyclohept-2-en-1-ol
CID 101173340
(1S,6S)-6-phenylcyclohept-2-en-1-ol
CID 101173341
(6-bromocyclohexa-2,4-dien-1-yl)benzene
CID 126636127
(4-phenylcyclohexa-2,5-dien-1-yl)benzene
CID 5248482
1-cyclopenta-2,4-dien-1-yl-2,5-diphenylphospholane
CID 87306429
3,4-diphenyloxolan-2-ol
CID 13262521
(2S,3S)-2-phenyl-3,6-dihydro-2H-pyran-3-ol
CID 23245881
cyclohexa-2,4-dien-1-yl(diphenyl)phosphane
CID 4298218
3-phenyl-3H-diazirine
CID 10855430

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-5-phenylcycloocta-1,3-dien-6-yne?
The IUPAC name of (1Z,3Z)-5-phenylcycloocta-1,3-dien-6-yne (CID 144588966) is (1Z,3Z)-5-phenylcycloocta-1,3-dien-6-yne.
What is the SMILES notation for (1Z,3Z)-5-phenylcycloocta-1,3-dien-6-yne?
The canonical SMILES for (1Z,3Z)-5-phenylcycloocta-1,3-dien-6-yne is C1#CC(c2ccccc2)/C=C\C=C/C1.
What is the InChIKey of (1Z,3Z)-5-phenylcycloocta-1,3-dien-6-yne?
The InChIKey is KLYKRBPZXPSPOZ-HBRSPCJUSA-N. The full InChI is InChI=1S/C14H12/c1-2-5-9-13(10-6-3-1)14-11-7-4-8-12-14/h1-2,4-5,7-9,11-13H,3H2/b2-1-,9-5-.
What are the key properties of (1Z,3Z)-5-phenylcycloocta-1,3-dien-6-yne?
(1Z,3Z)-5-phenylcycloocta-1,3-dien-6-yne has a molecular weight of 180.25 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-5-phenylcycloocta-1,3-dien-6-yne is sourced from PubChem (CID 144588966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).