dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene

C26H46O4 — CID 174651213

IUPACdioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene
SMILESC=C(CC(=O)OCCCCCCCC)C(=O)OCCCCCCCC.C=CC(=C)C
InChIInChI=1S/C21H38O4.C5H8/c1-4-6-8-10-12-14-16-24-20(22)18-19(3)21(23)25-17-15-13-11-9-7-5-2;1-4-5(2)3/h3-18H2,1-2H3;4H,1-2H2,3H3
InChIKeyNXFRQRWLGYKBDY-UHFFFAOYSA-N
MW422.65 g/mol
LogP7.49
Rot. Bonds18

About dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene

dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene (PubChem CID 174651213) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene.

Molecular Properties

Compound Namedioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene
PubChem CID174651213
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Namedioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene
SMILESC=C(CC(=O)OCCCCCCCC)C(=O)OCCCCCCCC.C=CC(=C)C
InChIInChI=1S/C21H38O4.C5H8/c1-4-6-8-10-12-14-16-24-20(22)18-19(3)21(23)25-17-15-13-11-9-7-5-2;1-4-5(2)3/h3-18H2,1-2H3;4H,1-2H2,3H3
InChIKeyNXFRQRWLGYKBDY-UHFFFAOYSA-N
XLogP7.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.49
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

dioctacosyl 2-methylidenebutanedioate
CID 175314352
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394
dinonyl 2-methylidenebutanedioate
CID 18618584
dipentyl 2-methylidenebutanedioate
CID 18618577
bis(octadec-9-enyl) 2-methylidenebutanedioate
CID 54504227
4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate
CID 159609621
zinc bis(3-dodecoxycarbonylbut-3-enoate)
CID 87411475
1-O-[2-(methylsulfanylamino)ethyl] 4-O-octyl 2-methylidenebutanedioate
CID 155259704
hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326
3-tetradecoxycarbonylbut-3-enoic acid
CID 54295681
dibutyl 2-methylidenebutanedioate;diethyl decanedioate
CID 158717623
sodium 3-dodecoxycarbonylbut-3-enoate
CID 139724547

Frequently Asked Questions

What is the IUPAC name of dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene?
The IUPAC name of dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene (CID 174651213) is dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene.
What is the SMILES notation for dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene?
The canonical SMILES for dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene is C=C(CC(=O)OCCCCCCCC)C(=O)OCCCCCCCC.C=CC(=C)C.
What is the InChIKey of dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene?
The InChIKey is NXFRQRWLGYKBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4.C5H8/c1-4-6-8-10-12-14-16-24-20(22)18-19(3)21(23)25-17-15-13-11-9-7-5-2;1-4-5(2)3/h3-18H2,1-2H3;4H,1-2H2,3H3.
What are the key properties of dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene?
dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene has a molecular weight of 422.65 g/mol, XLogP of 7.49, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene is sourced from PubChem (CID 174651213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).