dioctacosyl 2-methylidenebutanedioate

C61H118O4 — CID 175314352

IUPACdioctacosyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H118O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-64-60(62)58-59(3)61(63)65-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h3-58H2,1-2H3
InChIKeyUCHTZPRJRUSSCW-UHFFFAOYSA-N
MW915.61 g/mol
LogP21.34
Rot. Bonds57

About dioctacosyl 2-methylidenebutanedioate

dioctacosyl 2-methylidenebutanedioate (PubChem CID 175314352) has the molecular formula C61H118O4 and a molecular weight of 915.61 g/mol. Its IUPAC name is dioctacosyl 2-methylidenebutanedioate.

Molecular Properties

Compound Namedioctacosyl 2-methylidenebutanedioate
PubChem CID175314352
Molecular FormulaC61H118O4
Molecular Weight915.61 g/mol
Exact Mass914.90
IUPAC Namedioctacosyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H118O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-64-60(62)58-59(3)61(63)65-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h3-58H2,1-2H3
InChIKeyUCHTZPRJRUSSCW-UHFFFAOYSA-N
XLogP21.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds57
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.61
LogP ≤ 521.34
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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Related Compounds

4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394
dinonyl 2-methylidenebutanedioate
CID 18618584
dipentyl 2-methylidenebutanedioate
CID 18618577
4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate
CID 159609621
dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene
CID 174651213
bis(octadec-9-enyl) 2-methylidenebutanedioate
CID 54504227
1-O-[2-(methylsulfanylamino)ethyl] 4-O-octyl 2-methylidenebutanedioate
CID 155259704
3-tetradecoxycarbonylbut-3-enoic acid
CID 54295681
dibutyl 2-methylidenebutanedioate;diethyl decanedioate
CID 158717623
zinc bis(3-dodecoxycarbonylbut-3-enoate)
CID 87411475
sodium 3-dodecoxycarbonylbut-3-enoate
CID 139724547
1-O-(2,3-dihydroxypropyl) 4-O-dodecyl 2-methylidenebutanedioate
CID 71341292

Frequently Asked Questions

What is the IUPAC name of dioctacosyl 2-methylidenebutanedioate?
The IUPAC name of dioctacosyl 2-methylidenebutanedioate (CID 175314352) is dioctacosyl 2-methylidenebutanedioate.
What is the SMILES notation for dioctacosyl 2-methylidenebutanedioate?
The canonical SMILES for dioctacosyl 2-methylidenebutanedioate is C=C(CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of dioctacosyl 2-methylidenebutanedioate?
The InChIKey is UCHTZPRJRUSSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H118O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-64-60(62)58-59(3)61(63)65-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h3-58H2,1-2H3.
What are the key properties of dioctacosyl 2-methylidenebutanedioate?
dioctacosyl 2-methylidenebutanedioate has a molecular weight of 915.61 g/mol, XLogP of 21.34, 57 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctacosyl 2-methylidenebutanedioate is sourced from PubChem (CID 175314352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).