(4-ethynylcyclohexa-1,3-dien-1-yl)oxybenzene

C14H12O — CID 89071511

IUPAC(4-ethynylcyclohexa-1,3-dien-1-yl)oxybenzene
SMILESC#CC1=CC=C(Oc2ccccc2)CC1
InChIInChI=1S/C14H12O/c1-2-12-8-10-14(11-9-12)15-13-6-4-3-5-7-13/h1,3-8,10H,9,11H2
InChIKeyNFHZTFBWWWHANO-UHFFFAOYSA-N
MW196.25 g/mol
LogP3.30
Rot. Bonds2

About (4-ethynylcyclohexa-1,3-dien-1-yl)oxybenzene

(4-ethynylcyclohexa-1,3-dien-1-yl)oxybenzene (PubChem CID 89071511) has the molecular formula C14H12O and a molecular weight of 196.25 g/mol. Its IUPAC name is (4-ethynylcyclohexa-1,3-dien-1-yl)oxybenzene.

Molecular Properties

Compound Name(4-ethynylcyclohexa-1,3-dien-1-yl)oxybenzene
PubChem CID89071511
Molecular FormulaC14H12O
Molecular Weight196.25 g/mol
Exact Mass196.09
IUPAC Name(4-ethynylcyclohexa-1,3-dien-1-yl)oxybenzene
SMILESC#CC1=CC=C(Oc2ccccc2)CC1
InChIInChI=1S/C14H12O/c1-2-12-8-10-14(11-9-12)15-13-6-4-3-5-7-13/h1,3-8,10H,9,11H2
InChIKeyNFHZTFBWWWHANO-UHFFFAOYSA-N
XLogP3.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-phenoxy-4-(4-phenoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene
CID 71068326
cyclohexa-1,3-dien-1-yloxybenzene
CID 19734973
[2-(2-phenoxycyclobuten-1-yl)oxycyclobuten-1-yl]oxybenzene
CID 87354835
potassium phenoxybenzene
CID 19858586
iron;phenoxybenzene
CID 174434720
CID 159259752
CID 159259752
4-[3-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenoxy]cyclohexa-1,3-dien-1-amine
CID 53427797
bis(1,1'-biphenyl);ethane;phenoxybenzene;pentakis(prop-1-yne)
CID 159085981
potassium;hydride;phenoxybenzene
CID 173391576
1-phenoxy-4-prop-2-ynylbenzene
CID 23267247
oxolane;phenoxybenzene
CID 22620896
1-methyl-4-[4-[4-(4-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]phenoxy]benzene
CID 145340240

Frequently Asked Questions

What is the IUPAC name of (4-ethynylcyclohexa-1,3-dien-1-yl)oxybenzene?
The IUPAC name of (4-ethynylcyclohexa-1,3-dien-1-yl)oxybenzene (CID 89071511) is (4-ethynylcyclohexa-1,3-dien-1-yl)oxybenzene.
What is the SMILES notation for (4-ethynylcyclohexa-1,3-dien-1-yl)oxybenzene?
The canonical SMILES for (4-ethynylcyclohexa-1,3-dien-1-yl)oxybenzene is C#CC1=CC=C(Oc2ccccc2)CC1.
What is the InChIKey of (4-ethynylcyclohexa-1,3-dien-1-yl)oxybenzene?
The InChIKey is NFHZTFBWWWHANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O/c1-2-12-8-10-14(11-9-12)15-13-6-4-3-5-7-13/h1,3-8,10H,9,11H2.
What are the key properties of (4-ethynylcyclohexa-1,3-dien-1-yl)oxybenzene?
(4-ethynylcyclohexa-1,3-dien-1-yl)oxybenzene has a molecular weight of 196.25 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynylcyclohexa-1,3-dien-1-yl)oxybenzene is sourced from PubChem (CID 89071511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).