[4-(3,7-dimethylocta-2,6-dienyl)-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate

C29H40O6 — CID 78384868

IUPAC[4-(3,7-dimethylocta-2,6-dienyl)-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate
SMILESCC(C)=CCCC(C)=CCC1=C(OC(=O)C(C)C)C(=O)C(OC(=O)C(C)C)=C(CC=C(C)C)C1=O
InChIInChI=1S/C29H40O6/c1-17(2)11-10-12-21(9)14-16-23-24(30)22(15-13-18(3)4)26(34-28(32)19(5)6)25(31)27(23)35-29(33)20(7)8/h11,13-14,19-20H,10,12,15-16H2,1-9H3
InChIKeyLLCTZEXRKYOVJM-UHFFFAOYSA-N
MW484.63 g/mol
LogP6.48
Rot. Bonds11

About [4-(3,7-dimethylocta-2,6-dienyl)-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate

[4-(3,7-dimethylocta-2,6-dienyl)-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate (PubChem CID 78384868) has the molecular formula C29H40O6 and a molecular weight of 484.63 g/mol. Its IUPAC name is [4-(3,7-dimethylocta-2,6-dienyl)-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-(3,7-dimethylocta-2,6-dienyl)-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate
PubChem CID78384868
Molecular FormulaC29H40O6
Molecular Weight484.63 g/mol
Exact Mass484.28
IUPAC Name[4-(3,7-dimethylocta-2,6-dienyl)-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate
SMILESCC(C)=CCCC(C)=CCC1=C(OC(=O)C(C)C)C(=O)C(OC(=O)C(C)C)=C(CC=C(C)C)C1=O
InChIInChI=1S/C29H40O6/c1-17(2)11-10-12-21(9)14-16-23-24(30)22(15-13-18(3)4)26(34-28(32)19(5)6)25(31)27(23)35-29(33)20(7)8/h11,13-14,19-20H,10,12,15-16H2,1-9H3
InChIKeyLLCTZEXRKYOVJM-UHFFFAOYSA-N
XLogP6.48
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate
CID 5317014
2-acetyl-3,5-dimethyl-6-[(E)-3-methylundec-2-enyl]pyran-4-one
CID 139584370
[5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate
CID 162844602
2-Acetyl-3,5-dimethyl-6-(3-methylundec-2-enyl)pyran-4-one
CID 163065350
2,6-Dimethoxy-3,5-bis(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
CID 10590619
[5-Methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
CID 21604835
[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxo-2-pentylcyclohexa-1,4-dien-1-yl] acetate
CID 175763233
[4-[(2E)-3,7-dimethyl(114C)octa-2,6-dienyl]-2-methoxy-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
CID 11759836
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methoxy-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
CID 11782948
(4-Methoxy-2-methyl-3,6-dioxo-5-pentadec-1-enylcyclohexa-1,4-dien-1-yl) acetate
CID 20980936
[5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
CID 101030178
[5-Methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate
CID 162844601

Frequently Asked Questions

What is the IUPAC name of [4-(3,7-dimethylocta-2,6-dienyl)-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate?
The IUPAC name of [4-(3,7-dimethylocta-2,6-dienyl)-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate (CID 78384868) is [4-(3,7-dimethylocta-2,6-dienyl)-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate.
What is the SMILES notation for [4-(3,7-dimethylocta-2,6-dienyl)-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate?
The canonical SMILES for [4-(3,7-dimethylocta-2,6-dienyl)-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate is CC(C)=CCCC(C)=CCC1=C(OC(=O)C(C)C)C(=O)C(OC(=O)C(C)C)=C(CC=C(C)C)C1=O.
What is the InChIKey of [4-(3,7-dimethylocta-2,6-dienyl)-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate?
The InChIKey is LLCTZEXRKYOVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O6/c1-17(2)11-10-12-21(9)14-16-23-24(30)22(15-13-18(3)4)26(34-28(32)19(5)6)25(31)27(23)35-29(33)20(7)8/h11,13-14,19-20H,10,12,15-16H2,1-9H3.
What are the key properties of [4-(3,7-dimethylocta-2,6-dienyl)-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate?
[4-(3,7-dimethylocta-2,6-dienyl)-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate has a molecular weight of 484.63 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,7-dimethylocta-2,6-dienyl)-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate is sourced from PubChem (CID 78384868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).