2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione

C15H22O5 — CID 131717988

IUPAC2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=C(OC)C(=O)C(CCO)=C(OC)C1=O
InChIInChI=1S/C15H22O5/c1-4-5-6-7-10-12(17)15(20-3)11(8-9-16)13(18)14(10)19-2/h16H,4-9H2,1-3H3
InChIKeyNZJWFNYMGWZKEJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.90
Rot. Bonds8

About 2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione

2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione (PubChem CID 131717988) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione
PubChem CID131717988
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=C(OC)C(=O)C(CCO)=C(OC)C1=O
InChIInChI=1S/C15H22O5/c1-4-5-6-7-10-12(17)15(20-3)11(8-9-16)13(18)14(10)19-2/h16H,4-9H2,1-3H3
InChIKeyNZJWFNYMGWZKEJ-UHFFFAOYSA-N
XLogP1.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 150014238
2-(2-hydroxyethyl)-3-methoxynaphthalene-1,4-dione
CID 10198526
3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 118733915
2,5-dimethoxy-3-pentadec-10-ynylcyclohexa-2,5-diene-1,4-dione
CID 19757176
2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione
CID 167227129
2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione
CID 10036564
2-(hydroxymethyl)-3,5-dimethyl-6-undecylcyclohexa-2,5-dien-1-one
CID 70336436
2-(10-hydroxydecyl)-6-methoxy-3-methyl-5-prop-1-en-2-ylcyclohexa-2,5-diene-1,4-dione
CID 170102485
2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-(trideuteriomethyl)cyclohexa-2,5-diene-1,4-dione
CID 72943901
2,3-dibutyl-4,5-dipropylcyclopenta-2,4-dien-1-one
CID 86058900
[6-[(5-hexadecyl-4-methoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-2-methylhexan-2-yl] formate
CID 118403515

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione (CID 131717988) is 2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione is CCCCCC1=C(OC)C(=O)C(CCO)=C(OC)C1=O.
What is the InChIKey of 2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is NZJWFNYMGWZKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-4-5-6-7-10-12(17)15(20-3)11(8-9-16)13(18)14(10)19-2/h16H,4-9H2,1-3H3.
What are the key properties of 2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione?
2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 282.34 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 131717988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).