[4-(4-methoxycyclohexanecarbonyl)oxycyclohexa-1,3-dien-1-yl] 4-methoxycyclohexa-1,3-diene-1-carboxylate

C22H28O6 — CID 163738824

IUPAC[4-(4-methoxycyclohexanecarbonyl)oxycyclohexa-1,3-dien-1-yl] 4-methoxycyclohexa-1,3-diene-1-carboxylate
SMILESCOC1=CC=C(C(=O)OC2=CC=C(OC(=O)C3CCC(OC)CC3)CC2)CC1
InChIInChI=1S/C22H28O6/c1-25-17-7-3-15(4-8-17)21(23)27-19-11-13-20(14-12-19)28-22(24)16-5-9-18(26-2)10-6-16/h3,7,11,13,16,18H,4-6,8-10,12,14H2,1-2H3
InChIKeyLFZGTCKHVUAFFT-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.09
Rot. Bonds6

About [4-(4-methoxycyclohexanecarbonyl)oxycyclohexa-1,3-dien-1-yl] 4-methoxycyclohexa-1,3-diene-1-carboxylate

[4-(4-methoxycyclohexanecarbonyl)oxycyclohexa-1,3-dien-1-yl] 4-methoxycyclohexa-1,3-diene-1-carboxylate (PubChem CID 163738824) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is [4-(4-methoxycyclohexanecarbonyl)oxycyclohexa-1,3-dien-1-yl] 4-methoxycyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name[4-(4-methoxycyclohexanecarbonyl)oxycyclohexa-1,3-dien-1-yl] 4-methoxycyclohexa-1,3-diene-1-carboxylate
PubChem CID163738824
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name[4-(4-methoxycyclohexanecarbonyl)oxycyclohexa-1,3-dien-1-yl] 4-methoxycyclohexa-1,3-diene-1-carboxylate
SMILESCOC1=CC=C(C(=O)OC2=CC=C(OC(=O)C3CCC(OC)CC3)CC2)CC1
InChIInChI=1S/C22H28O6/c1-25-17-7-3-15(4-8-17)21(23)27-19-11-13-20(14-12-19)28-22(24)16-5-9-18(26-2)10-6-16/h3,7,11,13,16,18H,4-6,8-10,12,14H2,1-2H3
InChIKeyLFZGTCKHVUAFFT-UHFFFAOYSA-N
XLogP4.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxycyclohexanecarbonyl)oxycyclohexa-1,3-dien-1-yl] 4-methoxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of [4-(4-methoxycyclohexanecarbonyl)oxycyclohexa-1,3-dien-1-yl] 4-methoxycyclohexa-1,3-diene-1-carboxylate (CID 163738824) is [4-(4-methoxycyclohexanecarbonyl)oxycyclohexa-1,3-dien-1-yl] 4-methoxycyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for [4-(4-methoxycyclohexanecarbonyl)oxycyclohexa-1,3-dien-1-yl] 4-methoxycyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for [4-(4-methoxycyclohexanecarbonyl)oxycyclohexa-1,3-dien-1-yl] 4-methoxycyclohexa-1,3-diene-1-carboxylate is COC1=CC=C(C(=O)OC2=CC=C(OC(=O)C3CCC(OC)CC3)CC2)CC1.
What is the InChIKey of [4-(4-methoxycyclohexanecarbonyl)oxycyclohexa-1,3-dien-1-yl] 4-methoxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is LFZGTCKHVUAFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6/c1-25-17-7-3-15(4-8-17)21(23)27-19-11-13-20(14-12-19)28-22(24)16-5-9-18(26-2)10-6-16/h3,7,11,13,16,18H,4-6,8-10,12,14H2,1-2H3.
What are the key properties of [4-(4-methoxycyclohexanecarbonyl)oxycyclohexa-1,3-dien-1-yl] 4-methoxycyclohexa-1,3-diene-1-carboxylate?
[4-(4-methoxycyclohexanecarbonyl)oxycyclohexa-1,3-dien-1-yl] 4-methoxycyclohexa-1,3-diene-1-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxycyclohexanecarbonyl)oxycyclohexa-1,3-dien-1-yl] 4-methoxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 163738824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).