2-phenylmethoxycyclohexa-1,3-dien-5-yne

C13H10O — CID 142405796

IUPAC2-phenylmethoxycyclohexa-1,3-dien-5-yne
SMILESc1ccc(OCc2ccccc2)cc#1
InChIInChI=1S/C13H10O/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1,3-5,7-10H,11H2
InChIKeyGQAPJDOOCQIJHZ-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.87
Rot. Bonds3

About 2-phenylmethoxycyclohexa-1,3-dien-5-yne

2-phenylmethoxycyclohexa-1,3-dien-5-yne (PubChem CID 142405796) has the molecular formula C13H10O and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-phenylmethoxycyclohexa-1,3-dien-5-yne.

Molecular Properties

Compound Name2-phenylmethoxycyclohexa-1,3-dien-5-yne
PubChem CID142405796
Molecular FormulaC13H10O
Molecular Weight182.22 g/mol
Exact Mass182.07
IUPAC Name2-phenylmethoxycyclohexa-1,3-dien-5-yne
SMILESc1ccc(OCc2ccccc2)cc#1
InChIInChI=1S/C13H10O/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1,3-5,7-10H,11H2
InChIKeyGQAPJDOOCQIJHZ-UHFFFAOYSA-N
XLogP2.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxycyclohexa-1,3-dien-5-yne?
The IUPAC name of 2-phenylmethoxycyclohexa-1,3-dien-5-yne (CID 142405796) is 2-phenylmethoxycyclohexa-1,3-dien-5-yne.
What is the SMILES notation for 2-phenylmethoxycyclohexa-1,3-dien-5-yne?
The canonical SMILES for 2-phenylmethoxycyclohexa-1,3-dien-5-yne is c1ccc(OCc2ccccc2)cc#1.
What is the InChIKey of 2-phenylmethoxycyclohexa-1,3-dien-5-yne?
The InChIKey is GQAPJDOOCQIJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1,3-5,7-10H,11H2.
What are the key properties of 2-phenylmethoxycyclohexa-1,3-dien-5-yne?
2-phenylmethoxycyclohexa-1,3-dien-5-yne has a molecular weight of 182.22 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxycyclohexa-1,3-dien-5-yne is sourced from PubChem (CID 142405796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).