dihexadecyl 2-methylidenebutanedioate

C37H70O4 — CID 18955707

IUPACdihexadecyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H70O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-40-36(38)34-35(3)37(39)41-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h3-34H2,1-2H3
InChIKeyNTROWUKRRAQTAZ-UHFFFAOYSA-N
MW578.96 g/mol
LogP11.98
Rot. Bonds33

About dihexadecyl 2-methylidenebutanedioate

dihexadecyl 2-methylidenebutanedioate (PubChem CID 18955707) has the molecular formula C37H70O4 and a molecular weight of 578.96 g/mol. Its IUPAC name is dihexadecyl 2-methylidenebutanedioate.

Molecular Properties

Compound Namedihexadecyl 2-methylidenebutanedioate
PubChem CID18955707
Molecular FormulaC37H70O4
Molecular Weight578.96 g/mol
Exact Mass578.53
IUPAC Namedihexadecyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H70O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-40-36(38)34-35(3)37(39)41-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h3-34H2,1-2H3
InChIKeyNTROWUKRRAQTAZ-UHFFFAOYSA-N
XLogP11.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.96
LogP ≤ 511.98
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 dihexadecyl 2-methylidenebutanedioate?
The IUPAC name of dihexadecyl 2-methylidenebutanedioate (CID 18955707) is dihexadecyl 2-methylidenebutanedioate.
What is the SMILES notation for dihexadecyl 2-methylidenebutanedioate?
The canonical SMILES for dihexadecyl 2-methylidenebutanedioate is C=C(CC(=O)OCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of dihexadecyl 2-methylidenebutanedioate?
The InChIKey is NTROWUKRRAQTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-40-36(38)34-35(3)37(39)41-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h3-34H2,1-2H3.
What are the key properties of dihexadecyl 2-methylidenebutanedioate?
dihexadecyl 2-methylidenebutanedioate has a molecular weight of 578.96 g/mol, XLogP of 11.98, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexadecyl 2-methylidenebutanedioate is sourced from PubChem (CID 18955707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).