2-(4-methoxycyclohexa-1,5-dien-1-yl)-2,3,4a,5,6,7-hexahydrochromen-4-one

C16H20O3 — CID 69129186

IUPAC2-(4-methoxycyclohexa-1,5-dien-1-yl)-2,3,4a,5,6,7-hexahydrochromen-4-one
SMILESCOC1C=CC(C2CC(=O)C3CCCC=C3O2)=CC1
InChIInChI=1S/C16H20O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h5-8,12-13,16H,2-4,9-10H2,1H3
InChIKeyPNGAWIUGOFUNMJ-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.93
Rot. Bonds2

About 2-(4-methoxycyclohexa-1,5-dien-1-yl)-2,3,4a,5,6,7-hexahydrochromen-4-one

2-(4-methoxycyclohexa-1,5-dien-1-yl)-2,3,4a,5,6,7-hexahydrochromen-4-one (PubChem CID 69129186) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-(4-methoxycyclohexa-1,5-dien-1-yl)-2,3,4a,5,6,7-hexahydrochromen-4-one.

Molecular Properties

Compound Name2-(4-methoxycyclohexa-1,5-dien-1-yl)-2,3,4a,5,6,7-hexahydrochromen-4-one
PubChem CID69129186
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name2-(4-methoxycyclohexa-1,5-dien-1-yl)-2,3,4a,5,6,7-hexahydrochromen-4-one
SMILESCOC1C=CC(C2CC(=O)C3CCCC=C3O2)=CC1
InChIInChI=1S/C16H20O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h5-8,12-13,16H,2-4,9-10H2,1H3
InChIKeyPNGAWIUGOFUNMJ-UHFFFAOYSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycyclohexa-1,5-dien-1-yl)-2,3,4a,5,6,7-hexahydrochromen-4-one?
The IUPAC name of 2-(4-methoxycyclohexa-1,5-dien-1-yl)-2,3,4a,5,6,7-hexahydrochromen-4-one (CID 69129186) is 2-(4-methoxycyclohexa-1,5-dien-1-yl)-2,3,4a,5,6,7-hexahydrochromen-4-one.
What is the SMILES notation for 2-(4-methoxycyclohexa-1,5-dien-1-yl)-2,3,4a,5,6,7-hexahydrochromen-4-one?
The canonical SMILES for 2-(4-methoxycyclohexa-1,5-dien-1-yl)-2,3,4a,5,6,7-hexahydrochromen-4-one is COC1C=CC(C2CC(=O)C3CCCC=C3O2)=CC1.
What is the InChIKey of 2-(4-methoxycyclohexa-1,5-dien-1-yl)-2,3,4a,5,6,7-hexahydrochromen-4-one?
The InChIKey is PNGAWIUGOFUNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h5-8,12-13,16H,2-4,9-10H2,1H3.
What are the key properties of 2-(4-methoxycyclohexa-1,5-dien-1-yl)-2,3,4a,5,6,7-hexahydrochromen-4-one?
2-(4-methoxycyclohexa-1,5-dien-1-yl)-2,3,4a,5,6,7-hexahydrochromen-4-one has a molecular weight of 260.33 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycyclohexa-1,5-dien-1-yl)-2,3,4a,5,6,7-hexahydrochromen-4-one is sourced from PubChem (CID 69129186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).