3-butyl-5-(ethoxymethyl)-2-methoxycyclohexa-2,5-diene-1,4-dione

C14H20O4 — CID 14689921

IUPAC3-butyl-5-(ethoxymethyl)-2-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=C(OC)C(=O)C=C(COCC)C1=O
InChIInChI=1S/C14H20O4/c1-4-6-7-11-13(16)10(9-18-5-2)8-12(15)14(11)17-3/h8H,4-7,9H2,1-3H3
InChIKeyNXZWQLRWUJBGJO-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.19
Rot. Bonds7

About 3-butyl-5-(ethoxymethyl)-2-methoxycyclohexa-2,5-diene-1,4-dione

3-butyl-5-(ethoxymethyl)-2-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 14689921) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-butyl-5-(ethoxymethyl)-2-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-butyl-5-(ethoxymethyl)-2-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID14689921
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-butyl-5-(ethoxymethyl)-2-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=C(OC)C(=O)C=C(COCC)C1=O
InChIInChI=1S/C14H20O4/c1-4-6-7-11-13(16)10(9-18-5-2)8-12(15)14(11)17-3/h8H,4-7,9H2,1-3H3
InChIKeyNXZWQLRWUJBGJO-UHFFFAOYSA-N
XLogP2.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2,3-Dimethoxy-5-undecyl-1,4-benzoquinone
CID 15956538
Ethyl 6-methoxy-5-oxo-1,2,3,4-tetrahydrobenzo[7]annulene-9-carboxylate
CID 15642660
(Cyclohex-1-en-1-yl)(3,4-dihydro-2H-pyran-6-yl)methanone
CID 16115537
Methyl 2-octadecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 10917078
3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one
CID 11240994
2-Butyl-5-(ethoxymethyl)-3-methoxycyclohexa-2,5-diene-1,4-dione
CID 14689920
Methyl 2-dodecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 15369530
Methyl 2-octoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 15369531
3-methyl-2-[(2R)-3-methylbut-3-en-2-yl]oxycyclohex-2-en-1-one
CID 15536115
5-Butyl-2,3-dimethoxybenzo-1,4-quinone
CID 24973737
1-(1-Cyclohexenyl)-2-ethoxyprop-2-en-1-one
CID 24975460
1-(3,4-dihydro-2H-pyran-6-yl)-2-methylideneoctan-1-one
CID 25223925

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(ethoxymethyl)-2-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-butyl-5-(ethoxymethyl)-2-methoxycyclohexa-2,5-diene-1,4-dione (CID 14689921) is 3-butyl-5-(ethoxymethyl)-2-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-butyl-5-(ethoxymethyl)-2-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-butyl-5-(ethoxymethyl)-2-methoxycyclohexa-2,5-diene-1,4-dione is CCCCC1=C(OC)C(=O)C=C(COCC)C1=O.
What is the InChIKey of 3-butyl-5-(ethoxymethyl)-2-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is NXZWQLRWUJBGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-6-7-11-13(16)10(9-18-5-2)8-12(15)14(11)17-3/h8H,4-7,9H2,1-3H3.
What are the key properties of 3-butyl-5-(ethoxymethyl)-2-methoxycyclohexa-2,5-diene-1,4-dione?
3-butyl-5-(ethoxymethyl)-2-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 252.31 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(ethoxymethyl)-2-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14689921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).