4-methoxybutyl 2-[4-(methoxymethoxy)cyclohexa-2,4-dien-1-ylidene]acetate

C15H22O5 — CID 90724812

IUPAC4-methoxybutyl 2-[4-(methoxymethoxy)cyclohexa-2,4-dien-1-ylidene]acetate
SMILESCOCCCCOC(=O)C=C1C=CC(OCOC)=CC1
InChIInChI=1S/C15H22O5/c1-17-9-3-4-10-19-15(16)11-13-5-7-14(8-6-13)20-12-18-2/h5,7-8,11H,3-4,6,9-10,12H2,1-2H3
InChIKeyKASPSUPHFLFIHD-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.35
Rot. Bonds9

About 4-methoxybutyl 2-[4-(methoxymethoxy)cyclohexa-2,4-dien-1-ylidene]acetate

4-methoxybutyl 2-[4-(methoxymethoxy)cyclohexa-2,4-dien-1-ylidene]acetate (PubChem CID 90724812) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-methoxybutyl 2-[4-(methoxymethoxy)cyclohexa-2,4-dien-1-ylidene]acetate.

Molecular Properties

Compound Name4-methoxybutyl 2-[4-(methoxymethoxy)cyclohexa-2,4-dien-1-ylidene]acetate
PubChem CID90724812
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name4-methoxybutyl 2-[4-(methoxymethoxy)cyclohexa-2,4-dien-1-ylidene]acetate
SMILESCOCCCCOC(=O)C=C1C=CC(OCOC)=CC1
InChIInChI=1S/C15H22O5/c1-17-9-3-4-10-19-15(16)11-13-5-7-14(8-6-13)20-12-18-2/h5,7-8,11H,3-4,6,9-10,12H2,1-2H3
InChIKeyKASPSUPHFLFIHD-UHFFFAOYSA-N
XLogP2.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 624179
ethyl (Z)-3-acetyloxy-3-cyclohepta-1,3,5-trien-1-ylprop-2-enoate
CID 11075797
Methyl 6-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)oct-5-enoate
CID 76448050
3-(6-Oxopyran-2-yl)propyl 2,2-dimethylpropanoate
CID 164687135
Pyrenocine F
CID 156583164
Microsporaline B
CID 170988637
Wqddvrakpfgcrl-ionnqarksa-
CID 10631724

Frequently Asked Questions

What is the IUPAC name of 4-methoxybutyl 2-[4-(methoxymethoxy)cyclohexa-2,4-dien-1-ylidene]acetate?
The IUPAC name of 4-methoxybutyl 2-[4-(methoxymethoxy)cyclohexa-2,4-dien-1-ylidene]acetate (CID 90724812) is 4-methoxybutyl 2-[4-(methoxymethoxy)cyclohexa-2,4-dien-1-ylidene]acetate.
What is the SMILES notation for 4-methoxybutyl 2-[4-(methoxymethoxy)cyclohexa-2,4-dien-1-ylidene]acetate?
The canonical SMILES for 4-methoxybutyl 2-[4-(methoxymethoxy)cyclohexa-2,4-dien-1-ylidene]acetate is COCCCCOC(=O)C=C1C=CC(OCOC)=CC1.
What is the InChIKey of 4-methoxybutyl 2-[4-(methoxymethoxy)cyclohexa-2,4-dien-1-ylidene]acetate?
The InChIKey is KASPSUPHFLFIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-17-9-3-4-10-19-15(16)11-13-5-7-14(8-6-13)20-12-18-2/h5,7-8,11H,3-4,6,9-10,12H2,1-2H3.
What are the key properties of 4-methoxybutyl 2-[4-(methoxymethoxy)cyclohexa-2,4-dien-1-ylidene]acetate?
4-methoxybutyl 2-[4-(methoxymethoxy)cyclohexa-2,4-dien-1-ylidene]acetate has a molecular weight of 282.34 g/mol, XLogP of 2.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutyl 2-[4-(methoxymethoxy)cyclohexa-2,4-dien-1-ylidene]acetate is sourced from PubChem (CID 90724812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).