1-(4-tert-butylcyclohexa-1,5-dien-1-yl)-3-methoxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one

C21H30O3 — CID 143801879

IUPAC1-(4-tert-butylcyclohexa-1,5-dien-1-yl)-3-methoxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one
SMILESCOC1=CCC(C(CC(=O)C2=CCC(C(C)(C)C)C=C2)OC)C=C1
InChIInChI=1S/C21H30O3/c1-21(2,3)17-10-6-15(7-11-17)19(22)14-20(24-5)16-8-12-18(23-4)13-9-16/h6-8,10,12-13,16-17,20H,9,11,14H2,1-5H3
InChIKeyDNPSTGSWWOITDI-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.62
Rot. Bonds6

About 1-(4-tert-butylcyclohexa-1,5-dien-1-yl)-3-methoxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one

1-(4-tert-butylcyclohexa-1,5-dien-1-yl)-3-methoxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one (PubChem CID 143801879) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexa-1,5-dien-1-yl)-3-methoxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexa-1,5-dien-1-yl)-3-methoxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one
PubChem CID143801879
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name1-(4-tert-butylcyclohexa-1,5-dien-1-yl)-3-methoxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one
SMILESCOC1=CCC(C(CC(=O)C2=CCC(C(C)(C)C)C=C2)OC)C=C1
InChIInChI=1S/C21H30O3/c1-21(2,3)17-10-6-15(7-11-17)19(22)14-20(24-5)16-8-12-18(23-4)13-9-16/h6-8,10,12-13,16-17,20H,9,11,14H2,1-5H3
InChIKeyDNPSTGSWWOITDI-UHFFFAOYSA-N
XLogP4.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexa-1,5-dien-1-yl)-3-methoxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one?
The IUPAC name of 1-(4-tert-butylcyclohexa-1,5-dien-1-yl)-3-methoxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one (CID 143801879) is 1-(4-tert-butylcyclohexa-1,5-dien-1-yl)-3-methoxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-tert-butylcyclohexa-1,5-dien-1-yl)-3-methoxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one?
The canonical SMILES for 1-(4-tert-butylcyclohexa-1,5-dien-1-yl)-3-methoxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one is COC1=CCC(C(CC(=O)C2=CCC(C(C)(C)C)C=C2)OC)C=C1.
What is the InChIKey of 1-(4-tert-butylcyclohexa-1,5-dien-1-yl)-3-methoxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one?
The InChIKey is DNPSTGSWWOITDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-21(2,3)17-10-6-15(7-11-17)19(22)14-20(24-5)16-8-12-18(23-4)13-9-16/h6-8,10,12-13,16-17,20H,9,11,14H2,1-5H3.
What are the key properties of 1-(4-tert-butylcyclohexa-1,5-dien-1-yl)-3-methoxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one?
1-(4-tert-butylcyclohexa-1,5-dien-1-yl)-3-methoxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one has a molecular weight of 330.47 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexa-1,5-dien-1-yl)-3-methoxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one is sourced from PubChem (CID 143801879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).