5-(6,6-dimethyl-5-oxohept-1-en-4-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one

C22H40O4 — CID 89166063

IUPAC5-(6,6-dimethyl-5-oxohept-1-en-4-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one
SMILESC=CCC(OC(C)(C)C(C)(C)C(=O)C(C)OC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C22H40O4/c1-13-14-16(18(24)19(3,4)5)26-22(11,12)21(9,10)17(23)15(2)25-20(6,7)8/h13,15-16H,1,14H2,2-12H3
InChIKeyKVOXLPHIIXOXBE-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.14
Rot. Bonds9

About 5-(6,6-dimethyl-5-oxohept-1-en-4-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one

5-(6,6-dimethyl-5-oxohept-1-en-4-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one (PubChem CID 89166063) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 5-(6,6-dimethyl-5-oxohept-1-en-4-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one.

Molecular Properties

Compound Name5-(6,6-dimethyl-5-oxohept-1-en-4-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one
PubChem CID89166063
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name5-(6,6-dimethyl-5-oxohept-1-en-4-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one
SMILESC=CCC(OC(C)(C)C(C)(C)C(=O)C(C)OC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C22H40O4/c1-13-14-16(18(24)19(3,4)5)26-22(11,12)21(9,10)17(23)15(2)25-20(6,7)8/h13,15-16H,1,14H2,2-12H3
InChIKeyKVOXLPHIIXOXBE-UHFFFAOYSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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
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
5,5-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanamide
CID 89227428
2,2,4-trimethylhept-6-en-3-one
CID 130027108
2,2-dimethyl-4-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]hept-6-en-3-one
CID 89227371
1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid
CID 87208641
2,2-dimethyl-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxydec-9-en-3-one
CID 89185612
prop-2-enyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 124630010
prop-2-enyl (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 124630009
tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 139208969

Frequently Asked Questions

What is the IUPAC name of 5-(6,6-dimethyl-5-oxohept-1-en-4-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one?
The IUPAC name of 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) is 5-(6,6-dimethyl-5-oxohept-1-en-4-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one.
What is the SMILES notation for 5-(6,6-dimethyl-5-oxohept-1-en-4-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one?
The canonical SMILES for 5-(6,6-dimethyl-5-oxohept-1-en-4-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one is C=CCC(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 5-(6,6-dimethyl-5-oxohept-1-en-4-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one?
The InChIKey is KVOXLPHIIXOXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-13-14-16(18(24)19(3,4)5)26-22(11,12)21(9,10)17(23)15(2)25-20(6,7)8/h13,15-16H,1,14H2,2-12H3.
What are the key properties of 5-(6,6-dimethyl-5-oxohept-1-en-4-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one?
5-(6,6-dimethyl-5-oxohept-1-en-4-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one has a molecular weight of 368.56 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,6-dimethyl-5-oxohept-1-en-4-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one is sourced from PubChem (CID 89166063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).