2-[5-(3,3-dimethoxy-6-oxocyclohexa-1,4-dien-1-yl)-1,5-bis(methoxymethoxy)pentyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one

C25H36O10 — CID 134972399

IUPAC2-[5-(3,3-dimethoxy-6-oxocyclohexa-1,4-dien-1-yl)-1,5-bis(methoxymethoxy)pentyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOCOC(CCCC(OCOC)C1=CC(OC)(OC)C=CC1=O)C1=CC(OC)(OC)C=CC1=O
InChIInChI=1S/C25H36O10/c1-28-16-34-22(18-14-24(30-3,31-4)12-10-20(18)26)8-7-9-23(35-17-29-2)19-15-25(32-5,33-6)13-11-21(19)27/h10-15,22-23H,7-9,16-17H2,1-6H3
InChIKeyBQGRXRYGNUHMEC-UHFFFAOYSA-N
MW496.55 g/mol
LogP2.24
Rot. Bonds16

About 2-[5-(3,3-dimethoxy-6-oxocyclohexa-1,4-dien-1-yl)-1,5-bis(methoxymethoxy)pentyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one

2-[5-(3,3-dimethoxy-6-oxocyclohexa-1,4-dien-1-yl)-1,5-bis(methoxymethoxy)pentyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one (PubChem CID 134972399) has the molecular formula C25H36O10 and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-[5-(3,3-dimethoxy-6-oxocyclohexa-1,4-dien-1-yl)-1,5-bis(methoxymethoxy)pentyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-[5-(3,3-dimethoxy-6-oxocyclohexa-1,4-dien-1-yl)-1,5-bis(methoxymethoxy)pentyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one
PubChem CID134972399
Molecular FormulaC25H36O10
Molecular Weight496.55 g/mol
Exact Mass496.23
IUPAC Name2-[5-(3,3-dimethoxy-6-oxocyclohexa-1,4-dien-1-yl)-1,5-bis(methoxymethoxy)pentyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOCOC(CCCC(OCOC)C1=CC(OC)(OC)C=CC1=O)C1=CC(OC)(OC)C=CC1=O
InChIInChI=1S/C25H36O10/c1-28-16-34-22(18-14-24(30-3,31-4)12-10-20(18)26)8-7-9-23(35-17-29-2)19-15-25(32-5,33-6)13-11-21(19)27/h10-15,22-23H,7-9,16-17H2,1-6H3
InChIKeyBQGRXRYGNUHMEC-UHFFFAOYSA-N
XLogP2.24
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[5-(3,3-dimethoxy-6-oxocyclohexa-1,4-dien-1-yl)-1,5-bis(methoxymethoxy)pentyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,3-dimethoxy-6-oxocyclohexa-1,4-dien-1-yl)-1,5-bis(methoxymethoxy)pentyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2-[5-(3,3-dimethoxy-6-oxocyclohexa-1,4-dien-1-yl)-1,5-bis(methoxymethoxy)pentyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one (CID 134972399) is 2-[5-(3,3-dimethoxy-6-oxocyclohexa-1,4-dien-1-yl)-1,5-bis(methoxymethoxy)pentyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-[5-(3,3-dimethoxy-6-oxocyclohexa-1,4-dien-1-yl)-1,5-bis(methoxymethoxy)pentyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-[5-(3,3-dimethoxy-6-oxocyclohexa-1,4-dien-1-yl)-1,5-bis(methoxymethoxy)pentyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one is COCOC(CCCC(OCOC)C1=CC(OC)(OC)C=CC1=O)C1=CC(OC)(OC)C=CC1=O.
What is the InChIKey of 2-[5-(3,3-dimethoxy-6-oxocyclohexa-1,4-dien-1-yl)-1,5-bis(methoxymethoxy)pentyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The InChIKey is BQGRXRYGNUHMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O10/c1-28-16-34-22(18-14-24(30-3,31-4)12-10-20(18)26)8-7-9-23(35-17-29-2)19-15-25(32-5,33-6)13-11-21(19)27/h10-15,22-23H,7-9,16-17H2,1-6H3.
What are the key properties of 2-[5-(3,3-dimethoxy-6-oxocyclohexa-1,4-dien-1-yl)-1,5-bis(methoxymethoxy)pentyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one?
2-[5-(3,3-dimethoxy-6-oxocyclohexa-1,4-dien-1-yl)-1,5-bis(methoxymethoxy)pentyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one has a molecular weight of 496.55 g/mol, XLogP of 2.24, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,3-dimethoxy-6-oxocyclohexa-1,4-dien-1-yl)-1,5-bis(methoxymethoxy)pentyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 134972399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).