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

C15H20O3 — CID 14563008

IUPAC4-hydroxy-5-methyl-3-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione
SMILESCC(C)=CCCC(C)C1=C(O)C(C)=CC(=O)C1=O
InChIInChI=1S/C15H20O3/c1-9(2)6-5-7-10(3)13-14(17)11(4)8-12(16)15(13)18/h6,8,10,17H,5,7H2,1-4H3
InChIKeyVZYGPDDZBKXVCD-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.28
Rot. Bonds4

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

4-hydroxy-5-methyl-3-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 14563008) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-3-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-5-methyl-3-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione
PubChem CID14563008
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name4-hydroxy-5-methyl-3-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione
SMILESCC(C)=CCCC(C)C1=C(O)C(C)=CC(=O)C1=O
InChIInChI=1S/C15H20O3/c1-9(2)6-5-7-10(3)13-14(17)11(4)8-12(16)15(13)18/h6,8,10,17H,5,7H2,1-4H3
InChIKeyVZYGPDDZBKXVCD-UHFFFAOYSA-N
XLogP3.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 102204926
2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione;3-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 70152466
[4-hydroxy-5-methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate
CID 162981815
1-methyl-3-(6-methylhept-5-en-2-yl)-2H-pyrrol-5-one
CID 10512531
1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
CID 71404158
methane;1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]benzene
CID 160825618
4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde
CID 102063199
N-tert-butyl-3-hydroxy-2-methyl-4-(6-methylhept-5-en-2-yl)-5-oxofuran-2-carboxamide
CID 54693661
methyl 2-amino-3-[1-[6-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]indol-3-yl]propanoate
CID 71473583
(5R,8R)-2,5-dimethyl-8-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione;methane
CID 165025307
[(Z,6S)-6-[2-hydroxy-3-[6-hydroxy-2-methyl-5-[(Z,2S)-6-methyl-7-[(2R)-2-methylbutanoyl]oxyhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]-2-methylhept-2-enyl] (2S)-2-methylbutanoate
CID 163000887
(1S,2R,7R,8R)-4,10-dihydroxy-2,11-dimethyl-5,8-bis[(2R)-6-methylhept-5-en-2-yl]tricyclo[6.3.1.02,7]dodeca-4,10-diene-3,6,9,12-tetrone
CID 177404816

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-3-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-hydroxy-5-methyl-3-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione (CID 14563008) is 4-hydroxy-5-methyl-3-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-hydroxy-5-methyl-3-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-hydroxy-5-methyl-3-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione is CC(C)=CCCC(C)C1=C(O)C(C)=CC(=O)C1=O.
What is the InChIKey of 4-hydroxy-5-methyl-3-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is VZYGPDDZBKXVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-9(2)6-5-7-10(3)13-14(17)11(4)8-12(16)15(13)18/h6,8,10,17H,5,7H2,1-4H3.
What are the key properties of 4-hydroxy-5-methyl-3-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione?
4-hydroxy-5-methyl-3-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 248.32 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-3-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 14563008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).