bis(1,4,7,10-tetraoxacyclododec-2-ylmethyl) 2,2-didodecylpropanedioate

C45H84O12 — CID 3478056

IUPACbis(1,4,7,10-tetraoxacyclododec-2-ylmethyl) 2,2-didodecylpropanedioate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)OCC1COCCOCCOCCO1)C(=O)OCC1COCCOCCOCCO1
InChIInChI=1S/C45H84O12/c1-3-5-7-9-11-13-15-17-19-21-23-45(24-22-20-18-16-14-12-10-8-6-4-2,43(46)56-39-41-37-52-31-29-48-25-27-50-33-35-54-41)44(47)57-40-42-38-53-32-30-49-26-28-51-34-36-55-42/h41-42H,3-40H2,1-2H3
InChIKeyPQDPQSWXOQEQHB-UHFFFAOYSA-N
MW817.15 g/mol
LogP8.58
Rot. Bonds28

About bis(1,4,7,10-tetraoxacyclododec-2-ylmethyl) 2,2-didodecylpropanedioate

bis(1,4,7,10-tetraoxacyclododec-2-ylmethyl) 2,2-didodecylpropanedioate (PubChem CID 3478056) has the molecular formula C45H84O12 and a molecular weight of 817.15 g/mol. Its IUPAC name is bis(1,4,7,10-tetraoxacyclododec-2-ylmethyl) 2,2-didodecylpropanedioate.

Molecular Properties

Compound Namebis(1,4,7,10-tetraoxacyclododec-2-ylmethyl) 2,2-didodecylpropanedioate
PubChem CID3478056
Molecular FormulaC45H84O12
Molecular Weight817.15 g/mol
Exact Mass816.60
IUPAC Namebis(1,4,7,10-tetraoxacyclododec-2-ylmethyl) 2,2-didodecylpropanedioate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)OCC1COCCOCCOCCO1)C(=O)OCC1COCCOCCOCCO1
InChIInChI=1S/C45H84O12/c1-3-5-7-9-11-13-15-17-19-21-23-45(24-22-20-18-16-14-12-10-8-6-4-2,43(46)56-39-41-37-52-31-29-48-25-27-50-33-35-54-41)44(47)57-40-42-38-53-32-30-49-26-28-51-34-36-55-42/h41-42H,3-40H2,1-2H3
InChIKeyPQDPQSWXOQEQHB-UHFFFAOYSA-N
XLogP8.58
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.15
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(17-dodecyl-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl)methyl hexadecanoate
CID 164608718
2-decyl-1,4,7,10,13,16,19,22-octaoxacyclotetracosane
CID 122553688
1,4-dioxan-2-ylmethyl methyl carbonate
CID 21305997
2-pentadecyl-1,4-dioxane
CID 150124188
1-(1,4-dioxan-2-yl)tridecan-1-one
CID 65350783
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2-didodecylpropanedioate
CID 101102682
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
oxiran-2-ylmethyl 2-octyldodecanoate
CID 54142848
N-[[9-[(hexylamino)methyl]-1,4,7,10,13-pentaoxacyclopentadec-2-yl]methyl]hexan-1-amine
CID 12838862
butyl 1,4-dioxane-2-carboxylate
CID 112727937
1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-butylsulfanylpentoxy)phenyl]carbamate
CID 58886810

Frequently Asked Questions

What is the IUPAC name of bis(1,4,7,10-tetraoxacyclododec-2-ylmethyl) 2,2-didodecylpropanedioate?
The IUPAC name of bis(1,4,7,10-tetraoxacyclododec-2-ylmethyl) 2,2-didodecylpropanedioate (CID 3478056) is bis(1,4,7,10-tetraoxacyclododec-2-ylmethyl) 2,2-didodecylpropanedioate.
What is the SMILES notation for bis(1,4,7,10-tetraoxacyclododec-2-ylmethyl) 2,2-didodecylpropanedioate?
The canonical SMILES for bis(1,4,7,10-tetraoxacyclododec-2-ylmethyl) 2,2-didodecylpropanedioate is CCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)OCC1COCCOCCOCCO1)C(=O)OCC1COCCOCCOCCO1.
What is the InChIKey of bis(1,4,7,10-tetraoxacyclododec-2-ylmethyl) 2,2-didodecylpropanedioate?
The InChIKey is PQDPQSWXOQEQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H84O12/c1-3-5-7-9-11-13-15-17-19-21-23-45(24-22-20-18-16-14-12-10-8-6-4-2,43(46)56-39-41-37-52-31-29-48-25-27-50-33-35-54-41)44(47)57-40-42-38-53-32-30-49-26-28-51-34-36-55-42/h41-42H,3-40H2,1-2H3.
What are the key properties of bis(1,4,7,10-tetraoxacyclododec-2-ylmethyl) 2,2-didodecylpropanedioate?
bis(1,4,7,10-tetraoxacyclododec-2-ylmethyl) 2,2-didodecylpropanedioate has a molecular weight of 817.15 g/mol, XLogP of 8.58, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4,7,10-tetraoxacyclododec-2-ylmethyl) 2,2-didodecylpropanedioate is sourced from PubChem (CID 3478056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).