hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate

C23H42O6 — CID 90169594

IUPAChexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCOC(=O)C(=C)C.OCCCCCCO
InChIInChI=1S/C17H28O4.C6H14O2/c1-14(2)16(18)20-12-10-8-6-5-7-9-11-13-21-17(19)15(3)4;7-5-3-1-2-4-6-8/h1,3,5-13H2,2,4H3;7-8H,1-6H2
InChIKeyWTYDAOFGCDLLNI-UHFFFAOYSA-N
MW414.58 g/mol
LogP4.49
Rot. Bonds17

About hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate

hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate (PubChem CID 90169594) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namehexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
PubChem CID90169594
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Namehexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCOC(=O)C(=C)C.OCCCCCCO
InChIInChI=1S/C17H28O4.C6H14O2/c1-14(2)16(18)20-12-10-8-6-5-7-9-11-13-21-17(19)15(3)4;7-5-3-1-2-4-6-8/h1,3,5-13H2,2,4H3;7-8H,1-6H2
InChIKeyWTYDAOFGCDLLNI-UHFFFAOYSA-N
XLogP4.49
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxybutyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 87803089
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
butan-1-ol;heptyl 2-methylprop-2-enoate
CID 118690093
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
4-hydroxybutyl 2-methylprop-2-enoate;3-oxobutanoic acid
CID 158017559
2-hydroxyethyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 22757411
11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyl 2-methylprop-2-enoate
CID 87263491
4-hydroxybutyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87503275
2-(2-methylprop-2-enoyloxy)ethyl 8-hydroxyoctanoate
CID 141150360
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
octatetracontyl 2-methylprop-2-enoate
CID 141233444

Frequently Asked Questions

What is the IUPAC name of hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate?
The IUPAC name of hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate (CID 90169594) is hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate.
What is the SMILES notation for hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate?
The canonical SMILES for hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCOC(=O)C(=C)C.OCCCCCCO.
What is the InChIKey of hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate?
The InChIKey is WTYDAOFGCDLLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4.C6H14O2/c1-14(2)16(18)20-12-10-8-6-5-7-9-11-13-21-17(19)15(3)4;7-5-3-1-2-4-6-8/h1,3,5-13H2,2,4H3;7-8H,1-6H2.
What are the key properties of hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate?
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate has a molecular weight of 414.58 g/mol, XLogP of 4.49, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate is sourced from PubChem (CID 90169594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).