bis(5-butoxy-3-oxopentan-2-yl) 2-methylidenebutanedioate

C23H38O8 — CID 139902547

IUPACbis(5-butoxy-3-oxopentan-2-yl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(C)C(=O)CCOCCCC)C(=O)OC(C)C(=O)CCOCCCC
InChIInChI=1S/C23H38O8/c1-6-8-12-28-14-10-20(24)18(4)30-22(26)16-17(3)23(27)31-19(5)21(25)11-15-29-13-9-7-2/h18-19H,3,6-16H2,1-2,4-5H3
InChIKeyNVCOLTUPMGMFMK-UHFFFAOYSA-N
MW442.55 g/mol
LogP3.35
Rot. Bonds19

About bis(5-butoxy-3-oxopentan-2-yl) 2-methylidenebutanedioate

bis(5-butoxy-3-oxopentan-2-yl) 2-methylidenebutanedioate (PubChem CID 139902547) has the molecular formula C23H38O8 and a molecular weight of 442.55 g/mol. Its IUPAC name is bis(5-butoxy-3-oxopentan-2-yl) 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis(5-butoxy-3-oxopentan-2-yl) 2-methylidenebutanedioate
PubChem CID139902547
Molecular FormulaC23H38O8
Molecular Weight442.55 g/mol
Exact Mass442.26
IUPAC Namebis(5-butoxy-3-oxopentan-2-yl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(C)C(=O)CCOCCCC)C(=O)OC(C)C(=O)CCOCCCC
InChIInChI=1S/C23H38O8/c1-6-8-12-28-14-10-20(24)18(4)30-22(26)16-17(3)23(27)31-19(5)21(25)11-15-29-13-9-7-2/h18-19H,3,6-16H2,1-2,4-5H3
InChIKeyNVCOLTUPMGMFMK-UHFFFAOYSA-N
XLogP3.35
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[1-(2-hexoxyethoxy)-1-oxopropan-2-yl] 2-methylidenebutanedioate
CID 141044769
butyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate
CID 134518483
1-O-(1-methoxypropan-2-yl) 4-O-octyl 2-methylidenebutanedioate
CID 155255429
3-(2-butoxyethoxy)-N-propan-2-ylpropanamide
CID 154677786
bis(1-butylsilylbutyl) 2-methylidenebutanedioate
CID 173067145
2-butoxy-N-[2-(3-methylbut-3-enoxy)ethyl]ethanamine
CID 114470898
4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate
CID 139842373
propan-2-yl 4-[2-(2-hexoxyethoxy)ethoxy]butanoate
CID 121469801
propan-2-yl 4-(2-dodecoxyethoxy)butanoate
CID 121469783
(1-butoxy-1-oxopropan-2-yl) 2-methylprop-2-enoate
CID 58027740
1-O-(1-methylsulfonylpropan-2-yl) 4-O-octan-2-yl 2-methylidenebutanedioate
CID 155255756
(2S)-1-[2-(2-methylidene-4-octoxy-4-oxobutanoyl)oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 155255394

Frequently Asked Questions

What is the IUPAC name of bis(5-butoxy-3-oxopentan-2-yl) 2-methylidenebutanedioate?
The IUPAC name of bis(5-butoxy-3-oxopentan-2-yl) 2-methylidenebutanedioate (CID 139902547) is bis(5-butoxy-3-oxopentan-2-yl) 2-methylidenebutanedioate.
What is the SMILES notation for bis(5-butoxy-3-oxopentan-2-yl) 2-methylidenebutanedioate?
The canonical SMILES for bis(5-butoxy-3-oxopentan-2-yl) 2-methylidenebutanedioate is C=C(CC(=O)OC(C)C(=O)CCOCCCC)C(=O)OC(C)C(=O)CCOCCCC.
What is the InChIKey of bis(5-butoxy-3-oxopentan-2-yl) 2-methylidenebutanedioate?
The InChIKey is NVCOLTUPMGMFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O8/c1-6-8-12-28-14-10-20(24)18(4)30-22(26)16-17(3)23(27)31-19(5)21(25)11-15-29-13-9-7-2/h18-19H,3,6-16H2,1-2,4-5H3.
What are the key properties of bis(5-butoxy-3-oxopentan-2-yl) 2-methylidenebutanedioate?
bis(5-butoxy-3-oxopentan-2-yl) 2-methylidenebutanedioate has a molecular weight of 442.55 g/mol, XLogP of 3.35, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-butoxy-3-oxopentan-2-yl) 2-methylidenebutanedioate is sourced from PubChem (CID 139902547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).