[4-hydroxy-5-methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate

C20H28O5 — CID 162981815

IUPAC[4-hydroxy-5-methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate
SMILESCC(C)=CCCC(C)C1=C(OC(=O)CC(C)C)C(=O)C(C)=C(O)C1=O
InChIInChI=1S/C20H28O5/c1-11(2)8-7-9-13(5)16-19(24)17(22)14(6)18(23)20(16)25-15(21)10-12(3)4/h8,12-13,22H,7,9-10H2,1-6H3
InChIKeyHHBNUDIPRNCPQD-UHFFFAOYSA-N
MW348.44 g/mol
LogP4.20
Rot. Bonds7

About [4-hydroxy-5-methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate

[4-hydroxy-5-methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate (PubChem CID 162981815) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [4-hydroxy-5-methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[4-hydroxy-5-methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate
PubChem CID162981815
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[4-hydroxy-5-methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate
SMILESCC(C)=CCCC(C)C1=C(OC(=O)CC(C)C)C(=O)C(C)=C(O)C1=O
InChIInChI=1S/C20H28O5/c1-11(2)8-7-9-13(5)16-19(24)17(22)14(6)18(23)20(16)25-15(21)10-12(3)4/h8,12-13,22H,7,9-10H2,1-6H3
InChIKeyHHBNUDIPRNCPQD-UHFFFAOYSA-N
XLogP4.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

4-hydroxy-5-methyl-3-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione
CID 14563008
3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 102204926
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate
CID 146825846
phenyl 3,7-dimethyloct-6-enoate
CID 142994428
[(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
6-methylhept-5-en-2-yl propanoate
CID 3020294
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
N-tert-butyl-3-hydroxy-2-methyl-4-(6-methylhept-5-en-2-yl)-5-oxofuran-2-carboxamide
CID 54693661
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
2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid
CID 125495466
ethyl (3S)-3-amino-7-methyloct-6-enoate
CID 129027136
(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-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate?
The IUPAC name of [4-hydroxy-5-methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate (CID 162981815) is [4-hydroxy-5-methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate.
What is the SMILES notation for [4-hydroxy-5-methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate?
The canonical SMILES for [4-hydroxy-5-methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate is CC(C)=CCCC(C)C1=C(OC(=O)CC(C)C)C(=O)C(C)=C(O)C1=O.
What is the InChIKey of [4-hydroxy-5-methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate?
The InChIKey is HHBNUDIPRNCPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-11(2)8-7-9-13(5)16-19(24)17(22)14(6)18(23)20(16)25-15(21)10-12(3)4/h8,12-13,22H,7,9-10H2,1-6H3.
What are the key properties of [4-hydroxy-5-methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate?
[4-hydroxy-5-methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate has a molecular weight of 348.44 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-5-methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate is sourced from PubChem (CID 162981815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).