[4-[4-ethyl-2,6-dimethyl-6-(3-methyl-3-prop-2-enoyloxybutoxy)-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate

C31H56O6 — CID 170115669

IUPAC[4-[4-ethyl-2,6-dimethyl-6-(3-methyl-3-prop-2-enoyloxybutoxy)-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CCOC(C)(C)CC(CC)(CC(C)C)CC(C)(C)OCCC(C)(C)OC(=O)C=C
InChIInChI=1S/C31H56O6/c1-14-25(32)36-27(6,7)17-19-34-29(10,11)22-31(16-3,21-24(4)5)23-30(12,13)35-20-18-28(8,9)37-26(33)15-2/h14-15,24H,1-2,16-23H2,3-13H3
InChIKeyDNPGXJZUVVERRB-UHFFFAOYSA-N
MW524.78 g/mol
LogP7.60
Rot. Bonds19

About [4-[4-ethyl-2,6-dimethyl-6-(3-methyl-3-prop-2-enoyloxybutoxy)-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate

[4-[4-ethyl-2,6-dimethyl-6-(3-methyl-3-prop-2-enoyloxybutoxy)-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate (PubChem CID 170115669) has the molecular formula C31H56O6 and a molecular weight of 524.78 g/mol. Its IUPAC name is [4-[4-ethyl-2,6-dimethyl-6-(3-methyl-3-prop-2-enoyloxybutoxy)-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-ethyl-2,6-dimethyl-6-(3-methyl-3-prop-2-enoyloxybutoxy)-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate
PubChem CID170115669
Molecular FormulaC31H56O6
Molecular Weight524.78 g/mol
Exact Mass524.41
IUPAC Name[4-[4-ethyl-2,6-dimethyl-6-(3-methyl-3-prop-2-enoyloxybutoxy)-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CCOC(C)(C)CC(CC)(CC(C)C)CC(C)(C)OCCC(C)(C)OC(=O)C=C
InChIInChI=1S/C31H56O6/c1-14-25(32)36-27(6,7)17-19-34-29(10,11)22-31(16-3,21-24(4)5)23-30(12,13)35-20-18-28(8,9)37-26(33)15-2/h14-15,24H,1-2,16-23H2,3-13H3
InChIKeyDNPGXJZUVVERRB-UHFFFAOYSA-N
XLogP7.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[4-ethyl-2,6-dimethyl-6-(3-methyl-3-prop-2-enoyloxybutoxy)-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate with MolForge

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Related Compounds

[4-[6-ethoxy-4-ethyl-2,6-dimethyl-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate
CID 155277270
[2-methyl-4-(2-methylpent-4-en-2-yloxy)butan-2-yl] prop-2-enoate
CID 88942481
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
(2,6-dimethyl-6-prop-2-enoyloxyheptan-2-yl) prop-2-enoate
CID 131723135
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
[2-methyl-4-[2-[4-[2-[4-[2-(3-methyl-3-prop-2-enoyloxybutoxy)butan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butan-2-yl] prop-2-enoate
CID 123748451
3-methylhexan-3-yl prop-2-enoate
CID 87498844
[2,4-dimethyl-4-(2,2,4-trimethylpentylcarbamoyloxymethyl)hexan-2-yl] prop-2-enoate
CID 166809353
3,3,5-trimethylhexyl prop-2-enoate
CID 22633706
[4-(dimethylamino)-2-methylbutan-2-yl] prop-2-enoate
CID 139716915
(5-amino-2-methyl-5-prop-2-enoyloxyhexan-2-yl) prop-2-enoate
CID 146606688
(4-ethyl-3-methylhexa-1,5-dien-3-yl) prop-2-enoate
CID 151459288

Frequently Asked Questions

What is the IUPAC name of [4-[4-ethyl-2,6-dimethyl-6-(3-methyl-3-prop-2-enoyloxybutoxy)-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate?
The IUPAC name of [4-[4-ethyl-2,6-dimethyl-6-(3-methyl-3-prop-2-enoyloxybutoxy)-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate (CID 170115669) is [4-[4-ethyl-2,6-dimethyl-6-(3-methyl-3-prop-2-enoyloxybutoxy)-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate.
What is the SMILES notation for [4-[4-ethyl-2,6-dimethyl-6-(3-methyl-3-prop-2-enoyloxybutoxy)-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate?
The canonical SMILES for [4-[4-ethyl-2,6-dimethyl-6-(3-methyl-3-prop-2-enoyloxybutoxy)-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate is C=CC(=O)OC(C)(C)CCOC(C)(C)CC(CC)(CC(C)C)CC(C)(C)OCCC(C)(C)OC(=O)C=C.
What is the InChIKey of [4-[4-ethyl-2,6-dimethyl-6-(3-methyl-3-prop-2-enoyloxybutoxy)-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate?
The InChIKey is DNPGXJZUVVERRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O6/c1-14-25(32)36-27(6,7)17-19-34-29(10,11)22-31(16-3,21-24(4)5)23-30(12,13)35-20-18-28(8,9)37-26(33)15-2/h14-15,24H,1-2,16-23H2,3-13H3.
What are the key properties of [4-[4-ethyl-2,6-dimethyl-6-(3-methyl-3-prop-2-enoyloxybutoxy)-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate?
[4-[4-ethyl-2,6-dimethyl-6-(3-methyl-3-prop-2-enoyloxybutoxy)-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate has a molecular weight of 524.78 g/mol, XLogP of 7.60, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-ethyl-2,6-dimethyl-6-(3-methyl-3-prop-2-enoyloxybutoxy)-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate is sourced from PubChem (CID 170115669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).