2-[bis(10,10-dimethylundecoxy)methyl]undecyl prop-2-enoate

C41H80O4 — CID 150861460

IUPAC2-[bis(10,10-dimethylundecoxy)methyl]undecyl prop-2-enoate
SMILESC=CC(=O)OCC(CCCCCCCCC)C(OCCCCCCCCCC(C)(C)C)OCCCCCCCCCC(C)(C)C
InChIInChI=1S/C41H80O4/c1-9-11-12-13-16-21-26-31-37(36-45-38(42)10-2)39(43-34-29-24-19-14-17-22-27-32-40(3,4)5)44-35-30-25-20-15-18-23-28-33-41(6,7)8/h10,37,39H,2,9,11-36H2,1,3-8H3
InChIKeyKSCQLPQHPGDYQA-UHFFFAOYSA-N
MW637.09 g/mol
LogP13.17
Rot. Bonds32

About 2-[bis(10,10-dimethylundecoxy)methyl]undecyl prop-2-enoate

2-[bis(10,10-dimethylundecoxy)methyl]undecyl prop-2-enoate (PubChem CID 150861460) has the molecular formula C41H80O4 and a molecular weight of 637.09 g/mol. Its IUPAC name is 2-[bis(10,10-dimethylundecoxy)methyl]undecyl prop-2-enoate.

Molecular Properties

Compound Name2-[bis(10,10-dimethylundecoxy)methyl]undecyl prop-2-enoate
PubChem CID150861460
Molecular FormulaC41H80O4
Molecular Weight637.09 g/mol
Exact Mass636.61
IUPAC Name2-[bis(10,10-dimethylundecoxy)methyl]undecyl prop-2-enoate
SMILESC=CC(=O)OCC(CCCCCCCCC)C(OCCCCCCCCCC(C)(C)C)OCCCCCCCCCC(C)(C)C
InChIInChI=1S/C41H80O4/c1-9-11-12-13-16-21-26-31-37(36-45-38(42)10-2)39(43-34-29-24-19-14-17-22-27-32-40(3,4)5)44-35-30-25-20-15-18-23-28-33-41(6,7)8/h10,37,39H,2,9,11-36H2,1,3-8H3
InChIKeyKSCQLPQHPGDYQA-UHFFFAOYSA-N
XLogP13.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.09
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-methyltetradecyl prop-2-enoate
CID 87169125
7-methyltridecyl prop-2-enoate
CID 139834261
2-octyldecyl prop-2-enoate
CID 71353023
2-butyldodecyl prop-2-enoate
CID 141303705
(3-dodecoxy-3-hydroxypropyl) prop-2-enoate
CID 87625374
2-(1,1-dimethoxyethyl)decyl prop-2-enoate
CID 150928265
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023

Frequently Asked Questions

What is the IUPAC name of 2-[bis(10,10-dimethylundecoxy)methyl]undecyl prop-2-enoate?
The IUPAC name of 2-[bis(10,10-dimethylundecoxy)methyl]undecyl prop-2-enoate (CID 150861460) is 2-[bis(10,10-dimethylundecoxy)methyl]undecyl prop-2-enoate.
What is the SMILES notation for 2-[bis(10,10-dimethylundecoxy)methyl]undecyl prop-2-enoate?
The canonical SMILES for 2-[bis(10,10-dimethylundecoxy)methyl]undecyl prop-2-enoate is C=CC(=O)OCC(CCCCCCCCC)C(OCCCCCCCCCC(C)(C)C)OCCCCCCCCCC(C)(C)C.
What is the InChIKey of 2-[bis(10,10-dimethylundecoxy)methyl]undecyl prop-2-enoate?
The InChIKey is KSCQLPQHPGDYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80O4/c1-9-11-12-13-16-21-26-31-37(36-45-38(42)10-2)39(43-34-29-24-19-14-17-22-27-32-40(3,4)5)44-35-30-25-20-15-18-23-28-33-41(6,7)8/h10,37,39H,2,9,11-36H2,1,3-8H3.
What are the key properties of 2-[bis(10,10-dimethylundecoxy)methyl]undecyl prop-2-enoate?
2-[bis(10,10-dimethylundecoxy)methyl]undecyl prop-2-enoate has a molecular weight of 637.09 g/mol, XLogP of 13.17, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(10,10-dimethylundecoxy)methyl]undecyl prop-2-enoate is sourced from PubChem (CID 150861460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).