2-deuterio-7-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-2-methyloct-7-en-3-one

C16H30O5 — CID 118014263

IUPAC2-deuterio-7-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-2-methyloct-7-en-3-one
SMILES[2H]C(C)(C)C(=O)CCCC(=C)OCC(OC)OC(CC)CO
InChIInChI=1S/C16H30O5/c1-6-14(10-17)21-16(19-5)11-20-13(4)8-7-9-15(18)12(2)3/h12,14,16-17H,4,6-11H2,1-3,5H3/i12D
InChIKeyFKGBOWGCKMBFGT-UQBWLURTSA-N
MW303.42 g/mol
LogP2.67
Rot. Bonds13

About 2-deuterio-7-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-2-methyloct-7-en-3-one

2-deuterio-7-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-2-methyloct-7-en-3-one (PubChem CID 118014263) has the molecular formula C16H30O5 and a molecular weight of 303.42 g/mol. Its IUPAC name is 2-deuterio-7-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-2-methyloct-7-en-3-one.

Molecular Properties

Compound Name2-deuterio-7-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-2-methyloct-7-en-3-one
PubChem CID118014263
Molecular FormulaC16H30O5
Molecular Weight303.42 g/mol
Exact Mass303.22
IUPAC Name2-deuterio-7-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-2-methyloct-7-en-3-one
SMILES[2H]C(C)(C)C(=O)CCCC(=C)OCC(OC)OC(CC)CO
InChIInChI=1S/C16H30O5/c1-6-14(10-17)21-16(19-5)11-20-13(4)8-7-9-15(18)12(2)3/h12,14,16-17H,4,6-11H2,1-3,5H3/i12D
InChIKeyFKGBOWGCKMBFGT-UQBWLURTSA-N
XLogP2.67
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid
CID 130455562
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate
CID 58035456
[2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethyl] 5-oxohexanoate
CID 126663469
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate
CID 90360417
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[2-(tritiophosphanylmethoxy)prop-2-enylamino]butanoate
CID 58176005
2-(2-ethoxy-1-methoxyethoxy)butan-1-ol
CID 118017313
4-[(2R)-2-(1-hydroxybutan-2-yloxy)-2-[3-hydroxy-2-[(1R)-2-hydroxy-1-methoxyethoxy]propoxy]ethoxy]-4-oxobutanoic acid
CID 59456681
5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);oxane-2,6-dione;1-propan-2-ylpyrazin-1-ium
CID 159978904
bis(2,2-dimethoxyethyl) pentanedioate
CID 88691343
3-[2-(2-hydroxy-1-methoxyethoxy)butoxycarbonylamino]propanoic acid
CID 122451526
(2-methoxy-2-pentan-3-yloxyethyl) 4-[3-[3-[(2-bromoacetyl)amino]propoxy]propylamino]-4-oxobutanoate
CID 122451535
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[2,5-dioxo-1-[(4-propanoylcyclohexyl)methyl]pyrrolidin-3-yl]sulfanylethylamino]-5-oxopentanoate
CID 146730664

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-7-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-2-methyloct-7-en-3-one?
The IUPAC name of 2-deuterio-7-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-2-methyloct-7-en-3-one (CID 118014263) is 2-deuterio-7-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-2-methyloct-7-en-3-one.
What is the SMILES notation for 2-deuterio-7-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-2-methyloct-7-en-3-one?
The canonical SMILES for 2-deuterio-7-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-2-methyloct-7-en-3-one is [2H]C(C)(C)C(=O)CCCC(=C)OCC(OC)OC(CC)CO.
What is the InChIKey of 2-deuterio-7-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-2-methyloct-7-en-3-one?
The InChIKey is FKGBOWGCKMBFGT-UQBWLURTSA-N. The full InChI is InChI=1S/C16H30O5/c1-6-14(10-17)21-16(19-5)11-20-13(4)8-7-9-15(18)12(2)3/h12,14,16-17H,4,6-11H2,1-3,5H3/i12D.
What are the key properties of 2-deuterio-7-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-2-methyloct-7-en-3-one?
2-deuterio-7-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-2-methyloct-7-en-3-one has a molecular weight of 303.42 g/mol, XLogP of 2.67, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-7-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-2-methyloct-7-en-3-one is sourced from PubChem (CID 118014263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).