2-(10-hydroxydecyl)-6-methoxy-3-methyl-5-prop-1-en-2-ylcyclohexa-2,5-diene-1,4-dione

C21H32O4 — CID 170102485

IUPAC2-(10-hydroxydecyl)-6-methoxy-3-methyl-5-prop-1-en-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESC=C(C)C1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
InChIInChI=1S/C21H32O4/c1-15(2)18-19(23)16(3)17(20(24)21(18)25-4)13-11-9-7-5-6-8-10-12-14-22/h22H,1,5-14H2,2-4H3
InChIKeyXQHNCKGNNTWUDR-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.43
Rot. Bonds12

About 2-(10-hydroxydecyl)-6-methoxy-3-methyl-5-prop-1-en-2-ylcyclohexa-2,5-diene-1,4-dione

2-(10-hydroxydecyl)-6-methoxy-3-methyl-5-prop-1-en-2-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 170102485) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-(10-hydroxydecyl)-6-methoxy-3-methyl-5-prop-1-en-2-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(10-hydroxydecyl)-6-methoxy-3-methyl-5-prop-1-en-2-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID170102485
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name2-(10-hydroxydecyl)-6-methoxy-3-methyl-5-prop-1-en-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESC=C(C)C1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
InChIInChI=1S/C21H32O4/c1-15(2)18-19(23)16(3)17(20(24)21(18)25-4)13-11-9-7-5-6-8-10-12-14-22/h22H,1,5-14H2,2-4H3
InChIKeyXQHNCKGNNTWUDR-UHFFFAOYSA-N
XLogP4.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-(10-hydroxydecyl)-6-methoxy-3-methyl-5-prop-1-en-2-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(10-hydroxydecyl)-6-methoxy-3-methyl-5-prop-1-en-2-ylcyclohexa-2,5-diene-1,4-dione (CID 170102485) is 2-(10-hydroxydecyl)-6-methoxy-3-methyl-5-prop-1-en-2-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(10-hydroxydecyl)-6-methoxy-3-methyl-5-prop-1-en-2-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(10-hydroxydecyl)-6-methoxy-3-methyl-5-prop-1-en-2-ylcyclohexa-2,5-diene-1,4-dione is C=C(C)C1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O.
What is the InChIKey of 2-(10-hydroxydecyl)-6-methoxy-3-methyl-5-prop-1-en-2-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is XQHNCKGNNTWUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-15(2)18-19(23)16(3)17(20(24)21(18)25-4)13-11-9-7-5-6-8-10-12-14-22/h22H,1,5-14H2,2-4H3.
What are the key properties of 2-(10-hydroxydecyl)-6-methoxy-3-methyl-5-prop-1-en-2-ylcyclohexa-2,5-diene-1,4-dione?
2-(10-hydroxydecyl)-6-methoxy-3-methyl-5-prop-1-en-2-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 348.48 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-hydroxydecyl)-6-methoxy-3-methyl-5-prop-1-en-2-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 170102485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).