bis(4-nonylphenyl) 2-methylidenebutanedioate

C35H50O4 — CID 70408162

IUPACbis(4-nonylphenyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)Oc1ccc(CCCCCCCCC)cc1)C(=O)Oc1ccc(CCCCCCCCC)cc1
InChIInChI=1S/C35H50O4/c1-4-6-8-10-12-14-16-18-30-20-24-32(25-21-30)38-34(36)28-29(3)35(37)39-33-26-22-31(23-27-33)19-17-15-13-11-9-7-5-2/h20-27H,3-19,28H2,1-2H3
InChIKeyQJGKUTDJCDVZIK-UHFFFAOYSA-N
MW534.78 g/mol
LogP9.73
Rot. Bonds21

About bis(4-nonylphenyl) 2-methylidenebutanedioate

bis(4-nonylphenyl) 2-methylidenebutanedioate (PubChem CID 70408162) has the molecular formula C35H50O4 and a molecular weight of 534.78 g/mol. Its IUPAC name is bis(4-nonylphenyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis(4-nonylphenyl) 2-methylidenebutanedioate
PubChem CID70408162
Molecular FormulaC35H50O4
Molecular Weight534.78 g/mol
Exact Mass534.37
IUPAC Namebis(4-nonylphenyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)Oc1ccc(CCCCCCCCC)cc1)C(=O)Oc1ccc(CCCCCCCCC)cc1
InChIInChI=1S/C35H50O4/c1-4-6-8-10-12-14-16-18-30-20-24-32(25-21-30)38-34(36)28-29(3)35(37)39-33-26-22-31(23-27-33)19-17-15-13-11-9-7-5-2/h20-27H,3-19,28H2,1-2H3
InChIKeyQJGKUTDJCDVZIK-UHFFFAOYSA-N
XLogP9.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-hexadecylphenyl) dodecanoate
CID 70230954
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
(4-decylphenyl) methyl carbonate
CID 118690238
methyl (4-octylphenyl) carbonate
CID 118690298
butyl 2-(4-nonylphenoxy)prop-2-enoate
CID 175544092
(4-decylphenyl) acetate
CID 57064765
(4-tetradecylphenyl) 2-phosphanyloxyacetate
CID 57046883
tris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173455063
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate
CID 153494838
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948
butyl (4-decylphenyl) carbonate
CID 118690266

Frequently Asked Questions

What is the IUPAC name of bis(4-nonylphenyl) 2-methylidenebutanedioate?
The IUPAC name of bis(4-nonylphenyl) 2-methylidenebutanedioate (CID 70408162) is bis(4-nonylphenyl) 2-methylidenebutanedioate.
What is the SMILES notation for bis(4-nonylphenyl) 2-methylidenebutanedioate?
The canonical SMILES for bis(4-nonylphenyl) 2-methylidenebutanedioate is C=C(CC(=O)Oc1ccc(CCCCCCCCC)cc1)C(=O)Oc1ccc(CCCCCCCCC)cc1.
What is the InChIKey of bis(4-nonylphenyl) 2-methylidenebutanedioate?
The InChIKey is QJGKUTDJCDVZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O4/c1-4-6-8-10-12-14-16-18-30-20-24-32(25-21-30)38-34(36)28-29(3)35(37)39-33-26-22-31(23-27-33)19-17-15-13-11-9-7-5-2/h20-27H,3-19,28H2,1-2H3.
What are the key properties of bis(4-nonylphenyl) 2-methylidenebutanedioate?
bis(4-nonylphenyl) 2-methylidenebutanedioate has a molecular weight of 534.78 g/mol, XLogP of 9.73, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-nonylphenyl) 2-methylidenebutanedioate is sourced from PubChem (CID 70408162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).