bis[1-(2-hexoxyethoxy)-1-oxopropan-2-yl] 2-methylidenebutanedioate

C27H46O10 — CID 141044769

IUPACbis[1-(2-hexoxyethoxy)-1-oxopropan-2-yl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(C)C(=O)OCCOCCCCCC)C(=O)OC(C)C(=O)OCCOCCCCCC
InChIInChI=1S/C27H46O10/c1-6-8-10-12-14-32-16-18-34-26(30)22(4)36-24(28)20-21(3)25(29)37-23(5)27(31)35-19-17-33-15-13-11-9-7-2/h22-23H,3,6-20H2,1-2,4-5H3
InChIKeyVGHXIHSIBMYDDV-UHFFFAOYSA-N
MW530.66 g/mol
LogP4.08
Rot. Bonds23

About bis[1-(2-hexoxyethoxy)-1-oxopropan-2-yl] 2-methylidenebutanedioate

bis[1-(2-hexoxyethoxy)-1-oxopropan-2-yl] 2-methylidenebutanedioate (PubChem CID 141044769) has the molecular formula C27H46O10 and a molecular weight of 530.66 g/mol. Its IUPAC name is bis[1-(2-hexoxyethoxy)-1-oxopropan-2-yl] 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis[1-(2-hexoxyethoxy)-1-oxopropan-2-yl] 2-methylidenebutanedioate
PubChem CID141044769
Molecular FormulaC27H46O10
Molecular Weight530.66 g/mol
Exact Mass530.31
IUPAC Namebis[1-(2-hexoxyethoxy)-1-oxopropan-2-yl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(C)C(=O)OCCOCCCCCC)C(=O)OC(C)C(=O)OCCOCCCCCC
InChIInChI=1S/C27H46O10/c1-6-8-10-12-14-32-16-18-34-26(30)22(4)36-24(28)20-21(3)25(29)37-23(5)27(31)35-19-17-33-15-13-11-9-7-2/h22-23H,3,6-20H2,1-2,4-5H3
InChIKeyVGHXIHSIBMYDDV-UHFFFAOYSA-N
XLogP4.08
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(5-butoxy-3-oxopentan-2-yl) 2-methylidenebutanedioate
CID 139902547
2-hexoxyethyl 2-methylpropanoate
CID 88618751
1-O-(1-methoxypropan-2-yl) 4-O-octyl 2-methylidenebutanedioate
CID 155255429
2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethyl 2-hydroxypropanoate
CID 56949346
2-(2-octoxyethoxy)ethyl 2-hydroxypropanoate
CID 122514665
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394
dioctacosyl 2-methylidenebutanedioate
CID 175314352
2-hexoxyethyl 2-aminopropanoate;hydrochloride
CID 74957486
dinonyl 2-methylidenebutanedioate
CID 18618584
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
propan-2-yl 4-(2-dodecoxyethoxy)butanoate
CID 121469783
(1-butoxy-1-oxopropan-2-yl) 2-methylprop-2-enoate
CID 58027740

Frequently Asked Questions

What is the IUPAC name of bis[1-(2-hexoxyethoxy)-1-oxopropan-2-yl] 2-methylidenebutanedioate?
The IUPAC name of bis[1-(2-hexoxyethoxy)-1-oxopropan-2-yl] 2-methylidenebutanedioate (CID 141044769) is bis[1-(2-hexoxyethoxy)-1-oxopropan-2-yl] 2-methylidenebutanedioate.
What is the SMILES notation for bis[1-(2-hexoxyethoxy)-1-oxopropan-2-yl] 2-methylidenebutanedioate?
The canonical SMILES for bis[1-(2-hexoxyethoxy)-1-oxopropan-2-yl] 2-methylidenebutanedioate is C=C(CC(=O)OC(C)C(=O)OCCOCCCCCC)C(=O)OC(C)C(=O)OCCOCCCCCC.
What is the InChIKey of bis[1-(2-hexoxyethoxy)-1-oxopropan-2-yl] 2-methylidenebutanedioate?
The InChIKey is VGHXIHSIBMYDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O10/c1-6-8-10-12-14-32-16-18-34-26(30)22(4)36-24(28)20-21(3)25(29)37-23(5)27(31)35-19-17-33-15-13-11-9-7-2/h22-23H,3,6-20H2,1-2,4-5H3.
What are the key properties of bis[1-(2-hexoxyethoxy)-1-oxopropan-2-yl] 2-methylidenebutanedioate?
bis[1-(2-hexoxyethoxy)-1-oxopropan-2-yl] 2-methylidenebutanedioate has a molecular weight of 530.66 g/mol, XLogP of 4.08, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2-hexoxyethoxy)-1-oxopropan-2-yl] 2-methylidenebutanedioate is sourced from PubChem (CID 141044769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).