2-[2-methyl-6-(3-methylbuta-1,3-dien-2-yloxy)hexan-2-yl]cyclohexa-2,5-diene-1,4-dione

C18H24O3 — CID 142949704

IUPAC2-[2-methyl-6-(3-methylbuta-1,3-dien-2-yloxy)hexan-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESC=C(C)C(=C)OCCCCC(C)(C)C1=CC(=O)C=CC1=O
InChIInChI=1S/C18H24O3/c1-13(2)14(3)21-11-7-6-10-18(4,5)16-12-15(19)8-9-17(16)20/h8-9,12H,1,3,6-7,10-11H2,2,4-5H3
InChIKeyOZWQYQAWOXBKHV-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.92
Rot. Bonds8

About 2-[2-methyl-6-(3-methylbuta-1,3-dien-2-yloxy)hexan-2-yl]cyclohexa-2,5-diene-1,4-dione

2-[2-methyl-6-(3-methylbuta-1,3-dien-2-yloxy)hexan-2-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 142949704) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[2-methyl-6-(3-methylbuta-1,3-dien-2-yloxy)hexan-2-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[2-methyl-6-(3-methylbuta-1,3-dien-2-yloxy)hexan-2-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID142949704
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name2-[2-methyl-6-(3-methylbuta-1,3-dien-2-yloxy)hexan-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESC=C(C)C(=C)OCCCCC(C)(C)C1=CC(=O)C=CC1=O
InChIInChI=1S/C18H24O3/c1-13(2)14(3)21-11-7-6-10-18(4,5)16-12-15(19)8-9-17(16)20/h8-9,12H,1,3,6-7,10-11H2,2,4-5H3
InChIKeyOZWQYQAWOXBKHV-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

10-(3-methylbuta-1,3-dien-2-yloxy)decyl 2-methylprop-2-enoate
CID 176866150
23,23-dimethyltetracosyl 2-methylprop-2-enoate
CID 178182049
dimethyl-bis[11-(3-methylbuta-1,3-dien-2-yloxy)undecyl]azanium
CID 89087238
2-(3-methylbut-3-enoxy)cyclohexa-2,5-diene-1,4-dione
CID 141220160
8,8-dimethyldecyl 2-methylprop-2-enoate
CID 58241592
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 2-methylprop-2-enoate
CID 58535870
6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate
CID 59782884
1-[6-(3-methylbuta-1,3-dien-2-yloxy)hexoxy]-4-[(E)-prop-1-enyl]benzene
CID 144942641
(4-methyl-4-silyloxysilylpentyl) 2-methylprop-2-enoate
CID 173295431
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
tert-butyl 2-acetyl-2-methyl-7-(2-methylprop-2-enoyloxy)heptanoate
CID 58836413
5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate
CID 167430528

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-(3-methylbuta-1,3-dien-2-yloxy)hexan-2-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[2-methyl-6-(3-methylbuta-1,3-dien-2-yloxy)hexan-2-yl]cyclohexa-2,5-diene-1,4-dione (CID 142949704) is 2-[2-methyl-6-(3-methylbuta-1,3-dien-2-yloxy)hexan-2-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[2-methyl-6-(3-methylbuta-1,3-dien-2-yloxy)hexan-2-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[2-methyl-6-(3-methylbuta-1,3-dien-2-yloxy)hexan-2-yl]cyclohexa-2,5-diene-1,4-dione is C=C(C)C(=C)OCCCCC(C)(C)C1=CC(=O)C=CC1=O.
What is the InChIKey of 2-[2-methyl-6-(3-methylbuta-1,3-dien-2-yloxy)hexan-2-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is OZWQYQAWOXBKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-13(2)14(3)21-11-7-6-10-18(4,5)16-12-15(19)8-9-17(16)20/h8-9,12H,1,3,6-7,10-11H2,2,4-5H3.
What are the key properties of 2-[2-methyl-6-(3-methylbuta-1,3-dien-2-yloxy)hexan-2-yl]cyclohexa-2,5-diene-1,4-dione?
2-[2-methyl-6-(3-methylbuta-1,3-dien-2-yloxy)hexan-2-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 288.39 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-(3-methylbuta-1,3-dien-2-yloxy)hexan-2-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 142949704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).