(2Z)-1-(5-methoxycyclopenten-1-yl)-6-methyl-2,3-di(propan-2-yloxy)hepta-2,5-diene-1,4-dione

C20H30O5 — CID 10665563

IUPAC(2Z)-1-(5-methoxycyclopenten-1-yl)-6-methyl-2,3-di(propan-2-yloxy)hepta-2,5-diene-1,4-dione
SMILESCOC1CCC=C1C(=O)/C(OC(C)C)=C(/OC(C)C)C(=O)C=C(C)C
InChIInChI=1S/C20H30O5/c1-12(2)11-16(21)19(24-13(3)4)20(25-14(5)6)18(22)15-9-8-10-17(15)23-7/h9,11,13-14,17H,8,10H2,1-7H3/b20-19-
InChIKeyILRYIPMPAPHCOH-VXPUYCOJSA-N
MW350.46 g/mol
LogP3.89
Rot. Bonds9

About (2Z)-1-(5-methoxycyclopenten-1-yl)-6-methyl-2,3-di(propan-2-yloxy)hepta-2,5-diene-1,4-dione

(2Z)-1-(5-methoxycyclopenten-1-yl)-6-methyl-2,3-di(propan-2-yloxy)hepta-2,5-diene-1,4-dione (PubChem CID 10665563) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2Z)-1-(5-methoxycyclopenten-1-yl)-6-methyl-2,3-di(propan-2-yloxy)hepta-2,5-diene-1,4-dione.

Molecular Properties

Compound Name(2Z)-1-(5-methoxycyclopenten-1-yl)-6-methyl-2,3-di(propan-2-yloxy)hepta-2,5-diene-1,4-dione
PubChem CID10665563
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(2Z)-1-(5-methoxycyclopenten-1-yl)-6-methyl-2,3-di(propan-2-yloxy)hepta-2,5-diene-1,4-dione
SMILESCOC1CCC=C1C(=O)/C(OC(C)C)=C(/OC(C)C)C(=O)C=C(C)C
InChIInChI=1S/C20H30O5/c1-12(2)11-16(21)19(24-13(3)4)20(25-14(5)6)18(22)15-9-8-10-17(15)23-7/h9,11,13-14,17H,8,10H2,1-7H3/b20-19-
InChIKeyILRYIPMPAPHCOH-VXPUYCOJSA-N
XLogP3.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-(5-methoxycyclopenten-1-yl)-6-methyl-2,3-di(propan-2-yloxy)hepta-2,5-diene-1,4-dione?
The IUPAC name of (2Z)-1-(5-methoxycyclopenten-1-yl)-6-methyl-2,3-di(propan-2-yloxy)hepta-2,5-diene-1,4-dione (CID 10665563) is (2Z)-1-(5-methoxycyclopenten-1-yl)-6-methyl-2,3-di(propan-2-yloxy)hepta-2,5-diene-1,4-dione.
What is the SMILES notation for (2Z)-1-(5-methoxycyclopenten-1-yl)-6-methyl-2,3-di(propan-2-yloxy)hepta-2,5-diene-1,4-dione?
The canonical SMILES for (2Z)-1-(5-methoxycyclopenten-1-yl)-6-methyl-2,3-di(propan-2-yloxy)hepta-2,5-diene-1,4-dione is COC1CCC=C1C(=O)/C(OC(C)C)=C(/OC(C)C)C(=O)C=C(C)C.
What is the InChIKey of (2Z)-1-(5-methoxycyclopenten-1-yl)-6-methyl-2,3-di(propan-2-yloxy)hepta-2,5-diene-1,4-dione?
The InChIKey is ILRYIPMPAPHCOH-VXPUYCOJSA-N. The full InChI is InChI=1S/C20H30O5/c1-12(2)11-16(21)19(24-13(3)4)20(25-14(5)6)18(22)15-9-8-10-17(15)23-7/h9,11,13-14,17H,8,10H2,1-7H3/b20-19-.
What are the key properties of (2Z)-1-(5-methoxycyclopenten-1-yl)-6-methyl-2,3-di(propan-2-yloxy)hepta-2,5-diene-1,4-dione?
(2Z)-1-(5-methoxycyclopenten-1-yl)-6-methyl-2,3-di(propan-2-yloxy)hepta-2,5-diene-1,4-dione has a molecular weight of 350.46 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-(5-methoxycyclopenten-1-yl)-6-methyl-2,3-di(propan-2-yloxy)hepta-2,5-diene-1,4-dione is sourced from PubChem (CID 10665563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).