2-[4-(1,3-dioxopent-4-en-2-yloxy)cyclohexyl]oxy-3-oxopent-4-enal

C16H20O6 — CID 57109771

IUPAC2-[4-(1,3-dioxopent-4-en-2-yloxy)cyclohexyl]oxy-3-oxopent-4-enal
SMILESC=CC(=O)C(C=O)OC1CCC(OC(C=O)C(=O)C=C)CC1
InChIInChI=1S/C16H20O6/c1-3-13(19)15(9-17)21-11-5-7-12(8-6-11)22-16(10-18)14(20)4-2/h3-4,9-12,15-16H,1-2,5-8H2
InChIKeyFIBJAUCMMHUQKI-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.98
Rot. Bonds10

About 2-[4-(1,3-dioxopent-4-en-2-yloxy)cyclohexyl]oxy-3-oxopent-4-enal

2-[4-(1,3-dioxopent-4-en-2-yloxy)cyclohexyl]oxy-3-oxopent-4-enal (PubChem CID 57109771) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-[4-(1,3-dioxopent-4-en-2-yloxy)cyclohexyl]oxy-3-oxopent-4-enal.

Molecular Properties

Compound Name2-[4-(1,3-dioxopent-4-en-2-yloxy)cyclohexyl]oxy-3-oxopent-4-enal
PubChem CID57109771
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name2-[4-(1,3-dioxopent-4-en-2-yloxy)cyclohexyl]oxy-3-oxopent-4-enal
SMILESC=CC(=O)C(C=O)OC1CCC(OC(C=O)C(=O)C=C)CC1
InChIInChI=1S/C16H20O6/c1-3-13(19)15(9-17)21-11-5-7-12(8-6-11)22-16(10-18)14(20)4-2/h3-4,9-12,15-16H,1-2,5-8H2
InChIKeyFIBJAUCMMHUQKI-UHFFFAOYSA-N
XLogP0.98
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 159294157
CID 159294157
2-methyl-3-oxopent-4-enal
CID 123435726
2-chloro-3-oxopent-4-enal
CID 173426703
(2S)-3-cyclopentyl-2-cyclopropyloxypropanoic acid
CID 167015607
2,2-dicyclohexyloxyethyl prop-2-enoate
CID 57291366
(2S)-2-cyclopropyloxy-3-methylpentanoic acid
CID 170443442
1-(2-propan-2-yloxypyrrolidin-1-yl)prop-2-en-1-one
CID 14549802
(2R,3R)-2,3-dicyclohexyloxybutanedioic acid
CID 90149743
4,5-dihydroxyocta-1,7-diene-3,6-dione
CID 88509439
(3R)-3-cyclopropyloxy-2-(methylamino)butanal
CID 167482371
2-(4-prop-2-enoyloxycyclohexyl)acetic acid
CID 138732597
(2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid
CID 70926789

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxopent-4-en-2-yloxy)cyclohexyl]oxy-3-oxopent-4-enal?
The IUPAC name of 2-[4-(1,3-dioxopent-4-en-2-yloxy)cyclohexyl]oxy-3-oxopent-4-enal (CID 57109771) is 2-[4-(1,3-dioxopent-4-en-2-yloxy)cyclohexyl]oxy-3-oxopent-4-enal.
What is the SMILES notation for 2-[4-(1,3-dioxopent-4-en-2-yloxy)cyclohexyl]oxy-3-oxopent-4-enal?
The canonical SMILES for 2-[4-(1,3-dioxopent-4-en-2-yloxy)cyclohexyl]oxy-3-oxopent-4-enal is C=CC(=O)C(C=O)OC1CCC(OC(C=O)C(=O)C=C)CC1.
What is the InChIKey of 2-[4-(1,3-dioxopent-4-en-2-yloxy)cyclohexyl]oxy-3-oxopent-4-enal?
The InChIKey is FIBJAUCMMHUQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-3-13(19)15(9-17)21-11-5-7-12(8-6-11)22-16(10-18)14(20)4-2/h3-4,9-12,15-16H,1-2,5-8H2.
What are the key properties of 2-[4-(1,3-dioxopent-4-en-2-yloxy)cyclohexyl]oxy-3-oxopent-4-enal?
2-[4-(1,3-dioxopent-4-en-2-yloxy)cyclohexyl]oxy-3-oxopent-4-enal has a molecular weight of 308.33 g/mol, XLogP of 0.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxopent-4-en-2-yloxy)cyclohexyl]oxy-3-oxopent-4-enal is sourced from PubChem (CID 57109771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).