2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione

C15H20O3 — CID 22709020

IUPAC2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCCC(C)C1=C(CO)C(=O)C=CC1=O
InChIInChI=1S/C15H20O3/c1-10(2)5-4-6-11(3)15-12(9-16)13(17)7-8-14(15)18/h5,7-8,11,16H,4,6,9H2,1-3H3
InChIKeyBKLFXANWEVYWAO-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.37
Rot. Bonds5

About 2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione

2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 22709020) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID22709020
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCCC(C)C1=C(CO)C(=O)C=CC1=O
InChIInChI=1S/C15H20O3/c1-10(2)5-4-6-11(3)15-12(9-16)13(17)7-8-14(15)18/h5,7-8,11,16H,4,6,9H2,1-3H3
InChIKeyBKLFXANWEVYWAO-UHFFFAOYSA-N
XLogP2.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione (CID 22709020) is 2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione is CC(C)=CCCC(C)C1=C(CO)C(=O)C=CC1=O.
What is the InChIKey of 2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is BKLFXANWEVYWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-10(2)5-4-6-11(3)15-12(9-16)13(17)7-8-14(15)18/h5,7-8,11,16H,4,6,9H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione?
2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 248.32 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 22709020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).