3,5-dimethyl-3,5-bis(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)heptan-4-one

C27H42O7 — CID 67758876

IUPAC3,5-dimethyl-3,5-bis(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)heptan-4-one
SMILESCCC(C)(C(=O)C(C)(CC)C1(OC)C=CC=C(OC)C1OC)C1(OC)C=CC=C(OC)C1OC
InChIInChI=1S/C27H42O7/c1-11-24(3,26(33-9)17-13-15-19(29-5)21(26)31-7)23(28)25(4,12-2)27(34-10)18-14-16-20(30-6)22(27)32-8/h13-18,21-22H,11-12H2,1-10H3
InChIKeyCLFDOBLHFJYLNQ-UHFFFAOYSA-N
MW478.63 g/mol
LogP4.39
Rot. Bonds12

About 3,5-dimethyl-3,5-bis(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)heptan-4-one

3,5-dimethyl-3,5-bis(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)heptan-4-one (PubChem CID 67758876) has the molecular formula C27H42O7 and a molecular weight of 478.63 g/mol. Its IUPAC name is 3,5-dimethyl-3,5-bis(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)heptan-4-one.

Molecular Properties

Compound Name3,5-dimethyl-3,5-bis(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)heptan-4-one
PubChem CID67758876
Molecular FormulaC27H42O7
Molecular Weight478.63 g/mol
Exact Mass478.29
IUPAC Name3,5-dimethyl-3,5-bis(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)heptan-4-one
SMILESCCC(C)(C(=O)C(C)(CC)C1(OC)C=CC=C(OC)C1OC)C1(OC)C=CC=C(OC)C1OC
InChIInChI=1S/C27H42O7/c1-11-24(3,26(33-9)17-13-15-19(29-5)21(26)31-7)23(28)25(4,12-2)27(34-10)18-14-16-20(30-6)22(27)32-8/h13-18,21-22H,11-12H2,1-10H3
InChIKeyCLFDOBLHFJYLNQ-UHFFFAOYSA-N
XLogP4.39
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-3,5-bis(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)heptan-4-one?
The IUPAC name of 3,5-dimethyl-3,5-bis(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)heptan-4-one (CID 67758876) is 3,5-dimethyl-3,5-bis(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)heptan-4-one.
What is the SMILES notation for 3,5-dimethyl-3,5-bis(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)heptan-4-one?
The canonical SMILES for 3,5-dimethyl-3,5-bis(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)heptan-4-one is CCC(C)(C(=O)C(C)(CC)C1(OC)C=CC=C(OC)C1OC)C1(OC)C=CC=C(OC)C1OC.
What is the InChIKey of 3,5-dimethyl-3,5-bis(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)heptan-4-one?
The InChIKey is CLFDOBLHFJYLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O7/c1-11-24(3,26(33-9)17-13-15-19(29-5)21(26)31-7)23(28)25(4,12-2)27(34-10)18-14-16-20(30-6)22(27)32-8/h13-18,21-22H,11-12H2,1-10H3.
What are the key properties of 3,5-dimethyl-3,5-bis(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)heptan-4-one?
3,5-dimethyl-3,5-bis(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)heptan-4-one has a molecular weight of 478.63 g/mol, XLogP of 4.39, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-3,5-bis(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)heptan-4-one is sourced from PubChem (CID 67758876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).