bis[6-(trifluoromethoxy)hexyl] (2Z)-2-[(E)-2-[6-(trifluoromethoxy)hexoxy]pent-2-enylidene]butanedioate

C30H45F9O8 — CID 143923173

IUPACbis[6-(trifluoromethoxy)hexyl] (2Z)-2-[(E)-2-[6-(trifluoromethoxy)hexoxy]pent-2-enylidene]butanedioate
SMILESCC/C=C(\C=C(\CC(=O)OCCCCCCOC(F)(F)F)C(=O)OCCCCCCOC(F)(F)F)OCCCCCCOC(F)(F)F
InChIInChI=1S/C30H45F9O8/c1-2-15-25(42-16-9-3-6-12-19-45-28(31,32)33)22-24(27(41)44-18-11-5-8-14-21-47-30(37,38)39)23-26(40)43-17-10-4-7-13-20-46-29(34,35)36/h15,22H,2-14,16-21,23H2,1H3/b24-22-,25-15+
InChIKeyUZKSMUNTILVALZ-AGDZFYKKSA-N
MW704.66 g/mol
LogP8.99
Rot. Bonds27

About bis[6-(trifluoromethoxy)hexyl] (2Z)-2-[(E)-2-[6-(trifluoromethoxy)hexoxy]pent-2-enylidene]butanedioate

bis[6-(trifluoromethoxy)hexyl] (2Z)-2-[(E)-2-[6-(trifluoromethoxy)hexoxy]pent-2-enylidene]butanedioate (PubChem CID 143923173) has the molecular formula C30H45F9O8 and a molecular weight of 704.66 g/mol. Its IUPAC name is bis[6-(trifluoromethoxy)hexyl] (2Z)-2-[(E)-2-[6-(trifluoromethoxy)hexoxy]pent-2-enylidene]butanedioate.

Molecular Properties

Compound Namebis[6-(trifluoromethoxy)hexyl] (2Z)-2-[(E)-2-[6-(trifluoromethoxy)hexoxy]pent-2-enylidene]butanedioate
PubChem CID143923173
Molecular FormulaC30H45F9O8
Molecular Weight704.66 g/mol
Exact Mass704.30
IUPAC Namebis[6-(trifluoromethoxy)hexyl] (2Z)-2-[(E)-2-[6-(trifluoromethoxy)hexoxy]pent-2-enylidene]butanedioate
SMILESCC/C=C(\C=C(\CC(=O)OCCCCCCOC(F)(F)F)C(=O)OCCCCCCOC(F)(F)F)OCCCCCCOC(F)(F)F
InChIInChI=1S/C30H45F9O8/c1-2-15-25(42-16-9-3-6-12-19-45-28(31,32)33)22-24(27(41)44-18-11-5-8-14-21-47-30(37,38)39)23-26(40)43-17-10-4-7-13-20-46-29(34,35)36/h15,22H,2-14,16-21,23H2,1H3/b24-22-,25-15+
InChIKeyUZKSMUNTILVALZ-AGDZFYKKSA-N
XLogP8.99
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.66
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze bis[6-(trifluoromethoxy)hexyl] (2Z)-2-[(E)-2-[6-(trifluoromethoxy)hexoxy]pent-2-enylidene]butanedioate with MolForge

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Related Compounds

heptyl 2-ethylpent-2-enoate
CID 175495324
dioctyl propanedioate;titanium
CID 174779164
dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene
CID 174651213
5-heptoxy-1,5-dioxo-1-[6-(trifluoromethoxy)hexoxy]-3-[6-(trifluoromethoxy)hexoxycarbonyl]pentane-2-sulfonic acid
CID 58271632
dioctacosyl 2-methylidenebutanedioate
CID 175314352
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394
dinonyl 2-methylidenebutanedioate
CID 18618584
2-butanoyloxyethyl 2-propylpent-2-enoate
CID 173000512
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
sodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate
CID 46222188
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate
CID 91740883
14-propanoyloxytetradecyl propanoate
CID 100931915

Frequently Asked Questions

What is the IUPAC name of bis[6-(trifluoromethoxy)hexyl] (2Z)-2-[(E)-2-[6-(trifluoromethoxy)hexoxy]pent-2-enylidene]butanedioate?
The IUPAC name of bis[6-(trifluoromethoxy)hexyl] (2Z)-2-[(E)-2-[6-(trifluoromethoxy)hexoxy]pent-2-enylidene]butanedioate (CID 143923173) is bis[6-(trifluoromethoxy)hexyl] (2Z)-2-[(E)-2-[6-(trifluoromethoxy)hexoxy]pent-2-enylidene]butanedioate.
What is the SMILES notation for bis[6-(trifluoromethoxy)hexyl] (2Z)-2-[(E)-2-[6-(trifluoromethoxy)hexoxy]pent-2-enylidene]butanedioate?
The canonical SMILES for bis[6-(trifluoromethoxy)hexyl] (2Z)-2-[(E)-2-[6-(trifluoromethoxy)hexoxy]pent-2-enylidene]butanedioate is CC/C=C(\C=C(\CC(=O)OCCCCCCOC(F)(F)F)C(=O)OCCCCCCOC(F)(F)F)OCCCCCCOC(F)(F)F.
What is the InChIKey of bis[6-(trifluoromethoxy)hexyl] (2Z)-2-[(E)-2-[6-(trifluoromethoxy)hexoxy]pent-2-enylidene]butanedioate?
The InChIKey is UZKSMUNTILVALZ-AGDZFYKKSA-N. The full InChI is InChI=1S/C30H45F9O8/c1-2-15-25(42-16-9-3-6-12-19-45-28(31,32)33)22-24(27(41)44-18-11-5-8-14-21-47-30(37,38)39)23-26(40)43-17-10-4-7-13-20-46-29(34,35)36/h15,22H,2-14,16-21,23H2,1H3/b24-22-,25-15+.
What are the key properties of bis[6-(trifluoromethoxy)hexyl] (2Z)-2-[(E)-2-[6-(trifluoromethoxy)hexoxy]pent-2-enylidene]butanedioate?
bis[6-(trifluoromethoxy)hexyl] (2Z)-2-[(E)-2-[6-(trifluoromethoxy)hexoxy]pent-2-enylidene]butanedioate has a molecular weight of 704.66 g/mol, XLogP of 8.99, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-(trifluoromethoxy)hexyl] (2Z)-2-[(E)-2-[6-(trifluoromethoxy)hexoxy]pent-2-enylidene]butanedioate is sourced from PubChem (CID 143923173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).