ditetradecyl 2-methylidenebutanedioate

C33H62O4 — CID 23355717

IUPACditetradecyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C33H62O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-36-32(34)30-31(3)33(35)37-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h3-30H2,1-2H3
InChIKeyWWYLBXDBGNFKGY-UHFFFAOYSA-N
MW522.86 g/mol
LogP10.42
Rot. Bonds29

About ditetradecyl 2-methylidenebutanedioate

ditetradecyl 2-methylidenebutanedioate (PubChem CID 23355717) has the molecular formula C33H62O4 and a molecular weight of 522.86 g/mol. Its IUPAC name is ditetradecyl 2-methylidenebutanedioate.

Molecular Properties

Compound Nameditetradecyl 2-methylidenebutanedioate
PubChem CID23355717
Molecular FormulaC33H62O4
Molecular Weight522.86 g/mol
Exact Mass522.46
IUPAC Nameditetradecyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C33H62O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-36-32(34)30-31(3)33(35)37-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h3-30H2,1-2H3
InChIKeyWWYLBXDBGNFKGY-UHFFFAOYSA-N
XLogP10.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.86
LogP ≤ 510.42
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'}

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Frequently Asked Questions

What is the IUPAC name of ditetradecyl 2-methylidenebutanedioate?
The IUPAC name of ditetradecyl 2-methylidenebutanedioate (CID 23355717) is ditetradecyl 2-methylidenebutanedioate.
What is the SMILES notation for ditetradecyl 2-methylidenebutanedioate?
The canonical SMILES for ditetradecyl 2-methylidenebutanedioate is C=C(CC(=O)OCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of ditetradecyl 2-methylidenebutanedioate?
The InChIKey is WWYLBXDBGNFKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-36-32(34)30-31(3)33(35)37-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h3-30H2,1-2H3.
What are the key properties of ditetradecyl 2-methylidenebutanedioate?
ditetradecyl 2-methylidenebutanedioate has a molecular weight of 522.86 g/mol, XLogP of 10.42, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditetradecyl 2-methylidenebutanedioate is sourced from PubChem (CID 23355717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).