[2-methyl-4-[2,3,3-trimethyl-5-[2,3,3-trimethyl-5-(2-methyl-3-oxopent-4-en-2-yl)oxypentan-2-yl]oxyhexan-2-yl]oxybutan-2-yl] prop-2-enoate

C31H56O6 — CID 88984130

IUPAC[2-methyl-4-[2,3,3-trimethyl-5-[2,3,3-trimethyl-5-(2-methyl-3-oxopent-4-en-2-yl)oxypentan-2-yl]oxyhexan-2-yl]oxybutan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CCOC(C)(C)C(C)(C)CC(C)OC(C)(C)C(C)(C)CCOC(C)(C)C(=O)C=C
InChIInChI=1S/C31H56O6/c1-16-24(32)29(10,11)34-20-18-26(4,5)31(14,15)36-23(3)22-27(6,7)30(12,13)35-21-19-28(8,9)37-25(33)17-2/h16-17,23H,1-2,18-22H2,3-15H3
InChIKeyZPRQWLLGZYKMMX-UHFFFAOYSA-N
MW524.78 g/mol
LogP7.25
Rot. Bonds18

About [2-methyl-4-[2,3,3-trimethyl-5-[2,3,3-trimethyl-5-(2-methyl-3-oxopent-4-en-2-yl)oxypentan-2-yl]oxyhexan-2-yl]oxybutan-2-yl] prop-2-enoate

[2-methyl-4-[2,3,3-trimethyl-5-[2,3,3-trimethyl-5-(2-methyl-3-oxopent-4-en-2-yl)oxypentan-2-yl]oxyhexan-2-yl]oxybutan-2-yl] prop-2-enoate (PubChem CID 88984130) has the molecular formula C31H56O6 and a molecular weight of 524.78 g/mol. Its IUPAC name is [2-methyl-4-[2,3,3-trimethyl-5-[2,3,3-trimethyl-5-(2-methyl-3-oxopent-4-en-2-yl)oxypentan-2-yl]oxyhexan-2-yl]oxybutan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[2-methyl-4-[2,3,3-trimethyl-5-[2,3,3-trimethyl-5-(2-methyl-3-oxopent-4-en-2-yl)oxypentan-2-yl]oxyhexan-2-yl]oxybutan-2-yl] prop-2-enoate
PubChem CID88984130
Molecular FormulaC31H56O6
Molecular Weight524.78 g/mol
Exact Mass524.41
IUPAC Name[2-methyl-4-[2,3,3-trimethyl-5-[2,3,3-trimethyl-5-(2-methyl-3-oxopent-4-en-2-yl)oxypentan-2-yl]oxyhexan-2-yl]oxybutan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CCOC(C)(C)C(C)(C)CC(C)OC(C)(C)C(C)(C)CCOC(C)(C)C(=O)C=C
InChIInChI=1S/C31H56O6/c1-16-24(32)29(10,11)34-20-18-26(4,5)31(14,15)36-23(3)22-27(6,7)30(12,13)35-21-19-28(8,9)37-25(33)17-2/h16-17,23H,1-2,18-22H2,3-15H3
InChIKeyZPRQWLLGZYKMMX-UHFFFAOYSA-N
XLogP7.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-methyl-4-[2,3,3-trimethyl-5-[2,3,3-trimethyl-5-(2-methyl-3-oxopent-4-en-2-yl)oxypentan-2-yl]oxyhexan-2-yl]oxybutan-2-yl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[2,3,3-trimethyl-5-[2,3,3-trimethyl-5-(2-methyl-3-oxopent-4-en-2-yl)oxypentan-2-yl]oxyhexan-2-yl]oxybutan-2-yl] prop-2-enoate?
The IUPAC name of [2-methyl-4-[2,3,3-trimethyl-5-[2,3,3-trimethyl-5-(2-methyl-3-oxopent-4-en-2-yl)oxypentan-2-yl]oxyhexan-2-yl]oxybutan-2-yl] prop-2-enoate (CID 88984130) is [2-methyl-4-[2,3,3-trimethyl-5-[2,3,3-trimethyl-5-(2-methyl-3-oxopent-4-en-2-yl)oxypentan-2-yl]oxyhexan-2-yl]oxybutan-2-yl] prop-2-enoate.
What is the SMILES notation for [2-methyl-4-[2,3,3-trimethyl-5-[2,3,3-trimethyl-5-(2-methyl-3-oxopent-4-en-2-yl)oxypentan-2-yl]oxyhexan-2-yl]oxybutan-2-yl] prop-2-enoate?
The canonical SMILES for [2-methyl-4-[2,3,3-trimethyl-5-[2,3,3-trimethyl-5-(2-methyl-3-oxopent-4-en-2-yl)oxypentan-2-yl]oxyhexan-2-yl]oxybutan-2-yl] prop-2-enoate is C=CC(=O)OC(C)(C)CCOC(C)(C)C(C)(C)CC(C)OC(C)(C)C(C)(C)CCOC(C)(C)C(=O)C=C.
What is the InChIKey of [2-methyl-4-[2,3,3-trimethyl-5-[2,3,3-trimethyl-5-(2-methyl-3-oxopent-4-en-2-yl)oxypentan-2-yl]oxyhexan-2-yl]oxybutan-2-yl] prop-2-enoate?
The InChIKey is ZPRQWLLGZYKMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O6/c1-16-24(32)29(10,11)34-20-18-26(4,5)31(14,15)36-23(3)22-27(6,7)30(12,13)35-21-19-28(8,9)37-25(33)17-2/h16-17,23H,1-2,18-22H2,3-15H3.
What are the key properties of [2-methyl-4-[2,3,3-trimethyl-5-[2,3,3-trimethyl-5-(2-methyl-3-oxopent-4-en-2-yl)oxypentan-2-yl]oxyhexan-2-yl]oxybutan-2-yl] prop-2-enoate?
[2-methyl-4-[2,3,3-trimethyl-5-[2,3,3-trimethyl-5-(2-methyl-3-oxopent-4-en-2-yl)oxypentan-2-yl]oxyhexan-2-yl]oxybutan-2-yl] prop-2-enoate has a molecular weight of 524.78 g/mol, XLogP of 7.25, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[2,3,3-trimethyl-5-[2,3,3-trimethyl-5-(2-methyl-3-oxopent-4-en-2-yl)oxypentan-2-yl]oxyhexan-2-yl]oxybutan-2-yl] prop-2-enoate is sourced from PubChem (CID 88984130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).