4-[3-[2,2-dimethyl-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one

C27H48O6 — CID 123628582

IUPAC4-[3-[2,2-dimethyl-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCCC(C)(C)OCC(C)(C)COC(C)(C)CCOC(C)(C)C(=O)C=C
InChIInChI=1S/C27H48O6/c1-13-21(28)26(9,10)30-17-15-24(5,6)32-19-23(3,4)20-33-25(7,8)16-18-31-27(11,12)22(29)14-2/h13-14H,1-2,15-20H2,3-12H3
InChIKeyGVJWXIIFZGHXBP-UHFFFAOYSA-N
MW468.68 g/mol
LogP5.48
Rot. Bonds18

About 4-[3-[2,2-dimethyl-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one

4-[3-[2,2-dimethyl-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one (PubChem CID 123628582) has the molecular formula C27H48O6 and a molecular weight of 468.68 g/mol. Its IUPAC name is 4-[3-[2,2-dimethyl-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name4-[3-[2,2-dimethyl-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one
PubChem CID123628582
Molecular FormulaC27H48O6
Molecular Weight468.68 g/mol
Exact Mass468.35
IUPAC Name4-[3-[2,2-dimethyl-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCCC(C)(C)OCC(C)(C)COC(C)(C)CCOC(C)(C)C(=O)C=C
InChIInChI=1S/C27H48O6/c1-13-21(28)26(9,10)30-17-15-24(5,6)32-19-23(3,4)20-33-25(7,8)16-18-31-27(11,12)22(29)14-2/h13-14H,1-2,15-20H2,3-12H3
InChIKeyGVJWXIIFZGHXBP-UHFFFAOYSA-N
XLogP5.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[2,2-dimethyl-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,2-dimethyl-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one?
The IUPAC name of 4-[3-[2,2-dimethyl-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one (CID 123628582) is 4-[3-[2,2-dimethyl-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one.
What is the SMILES notation for 4-[3-[2,2-dimethyl-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one?
The canonical SMILES for 4-[3-[2,2-dimethyl-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one is C=CC(=O)C(C)(C)OCCC(C)(C)OCC(C)(C)COC(C)(C)CCOC(C)(C)C(=O)C=C.
What is the InChIKey of 4-[3-[2,2-dimethyl-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one?
The InChIKey is GVJWXIIFZGHXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O6/c1-13-21(28)26(9,10)30-17-15-24(5,6)32-19-23(3,4)20-33-25(7,8)16-18-31-27(11,12)22(29)14-2/h13-14H,1-2,15-20H2,3-12H3.
What are the key properties of 4-[3-[2,2-dimethyl-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one?
4-[3-[2,2-dimethyl-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one has a molecular weight of 468.68 g/mol, XLogP of 5.48, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,2-dimethyl-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one is sourced from PubChem (CID 123628582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).