2,2-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxynon-8-en-3-one

C24H44O4 — CID 89185633

IUPAC2,2-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxynon-8-en-3-one
SMILESC=CCCCC(OC(C)(C)C(C)(C)C(=O)C(C)OC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C24H44O4/c1-13-14-15-16-18(20(26)21(3,4)5)28-24(11,12)23(9,10)19(25)17(2)27-22(6,7)8/h13,17-18H,1,14-16H2,2-12H3
InChIKeyDPPRXCORJXMFDI-UHFFFAOYSA-N
MW396.61 g/mol
LogP5.92
Rot. Bonds11

About 2,2-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxynon-8-en-3-one

2,2-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxynon-8-en-3-one (PubChem CID 89185633) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 2,2-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxynon-8-en-3-one.

Molecular Properties

Compound Name2,2-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxynon-8-en-3-one
PubChem CID89185633
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name2,2-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxynon-8-en-3-one
SMILESC=CCCCC(OC(C)(C)C(C)(C)C(=O)C(C)OC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C24H44O4/c1-13-14-15-16-18(20(26)21(3,4)5)28-24(11,12)23(9,10)19(25)17(2)27-22(6,7)8/h13,17-18H,1,14-16H2,2-12H3
InChIKeyDPPRXCORJXMFDI-UHFFFAOYSA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 55.92
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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Related Compounds

5-(6,6-dimethyl-5-oxohept-1-en-4-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one
CID 89166063
5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoic acid
CID 88883791
5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one
CID 123158009
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
2-propylhept-6-enoyl 2-propylhept-6-enoate
CID 139914283
2-butan-2-ylhept-6-enoic acid
CID 142563847
(3-methyl-2-propan-2-yloct-7-enoyl) 3-methyl-2-propan-2-yloct-7-enoate
CID 139914260
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
(2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one
CID 22966988
2-hex-5-enyloct-7-enoic acid;2-pent-4-enylhept-6-enoic acid
CID 87921197
tert-butyl 2-acetyloct-7-enoate
CID 14641471
1-ethoxyethyl 2-pent-4-enylhept-6-enoate
CID 87574190

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxynon-8-en-3-one?
The IUPAC name of 2,2-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxynon-8-en-3-one (CID 89185633) is 2,2-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxynon-8-en-3-one.
What is the SMILES notation for 2,2-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxynon-8-en-3-one?
The canonical SMILES for 2,2-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxynon-8-en-3-one is C=CCCCC(OC(C)(C)C(C)(C)C(=O)C(C)OC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxynon-8-en-3-one?
The InChIKey is DPPRXCORJXMFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-13-14-15-16-18(20(26)21(3,4)5)28-24(11,12)23(9,10)19(25)17(2)27-22(6,7)8/h13,17-18H,1,14-16H2,2-12H3.
What are the key properties of 2,2-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxynon-8-en-3-one?
2,2-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxynon-8-en-3-one has a molecular weight of 396.61 g/mol, XLogP of 5.92, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxynon-8-en-3-one is sourced from PubChem (CID 89185633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).