2,2-dimethyl-7-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-4-oxooctan-2-yl]oxydodec-11-en-3-one

C29H54O4 — CID 89185556

IUPAC2,2-dimethyl-7-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-4-oxooctan-2-yl]oxydodec-11-en-3-one
SMILESC=CCCCC(CCCC(=O)C(C)(C)C)OC(C)(C)C(C)(C)C(=O)CCCCOC(C)(C)C
InChIInChI=1S/C29H54O4/c1-12-13-14-18-23(19-17-21-24(30)26(2,3)4)33-29(10,11)28(8,9)25(31)20-15-16-22-32-27(5,6)7/h12,23H,1,13-22H2,2-11H3
InChIKeyPPWOZTVYMCRZSZ-UHFFFAOYSA-N
MW466.75 g/mol
LogP7.87
Rot. Bonds17

About 2,2-dimethyl-7-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-4-oxooctan-2-yl]oxydodec-11-en-3-one

2,2-dimethyl-7-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-4-oxooctan-2-yl]oxydodec-11-en-3-one (PubChem CID 89185556) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is 2,2-dimethyl-7-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-4-oxooctan-2-yl]oxydodec-11-en-3-one.

Molecular Properties

Compound Name2,2-dimethyl-7-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-4-oxooctan-2-yl]oxydodec-11-en-3-one
PubChem CID89185556
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name2,2-dimethyl-7-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-4-oxooctan-2-yl]oxydodec-11-en-3-one
SMILESC=CCCCC(CCCC(=O)C(C)(C)C)OC(C)(C)C(C)(C)C(=O)CCCCOC(C)(C)C
InChIInChI=1S/C29H54O4/c1-12-13-14-18-23(19-17-21-24(30)26(2,3)4)33-29(10,11)28(8,9)25(31)20-15-16-22-32-27(5,6)7/h12,23H,1,13-22H2,2-11H3
InChIKeyPPWOZTVYMCRZSZ-UHFFFAOYSA-N
XLogP7.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-4-oxooctan-2-yl]oxydodec-11-en-3-one?
The IUPAC name of 2,2-dimethyl-7-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-4-oxooctan-2-yl]oxydodec-11-en-3-one (CID 89185556) is 2,2-dimethyl-7-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-4-oxooctan-2-yl]oxydodec-11-en-3-one.
What is the SMILES notation for 2,2-dimethyl-7-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-4-oxooctan-2-yl]oxydodec-11-en-3-one?
The canonical SMILES for 2,2-dimethyl-7-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-4-oxooctan-2-yl]oxydodec-11-en-3-one is C=CCCCC(CCCC(=O)C(C)(C)C)OC(C)(C)C(C)(C)C(=O)CCCCOC(C)(C)C.
What is the InChIKey of 2,2-dimethyl-7-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-4-oxooctan-2-yl]oxydodec-11-en-3-one?
The InChIKey is PPWOZTVYMCRZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O4/c1-12-13-14-18-23(19-17-21-24(30)26(2,3)4)33-29(10,11)28(8,9)25(31)20-15-16-22-32-27(5,6)7/h12,23H,1,13-22H2,2-11H3.
What are the key properties of 2,2-dimethyl-7-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-4-oxooctan-2-yl]oxydodec-11-en-3-one?
2,2-dimethyl-7-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-4-oxooctan-2-yl]oxydodec-11-en-3-one has a molecular weight of 466.75 g/mol, XLogP of 7.87, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-4-oxooctan-2-yl]oxydodec-11-en-3-one is sourced from PubChem (CID 89185556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).