2-heptylundecyl 2-methylprop-2-enoate

C22H42O2 — CID 90816570

IUPAC2-heptylundecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCCCCCC)CCCCCCCCC
InChIInChI=1S/C22H42O2/c1-5-7-9-11-12-14-16-18-21(17-15-13-10-8-6-2)19-24-22(23)20(3)4/h21H,3,5-19H2,1-2,4H3
InChIKeyPKGYMXPKJCBXBH-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.22
Rot. Bonds17

About 2-heptylundecyl 2-methylprop-2-enoate

2-heptylundecyl 2-methylprop-2-enoate (PubChem CID 90816570) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 2-heptylundecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-heptylundecyl 2-methylprop-2-enoate
PubChem CID90816570
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name2-heptylundecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCCCCCC)CCCCCCCCC
InChIInChI=1S/C22H42O2/c1-5-7-9-11-12-14-16-18-21(17-15-13-10-8-6-2)19-24-22(23)20(3)4/h21H,3,5-19H2,1-2,4H3
InChIKeyPKGYMXPKJCBXBH-UHFFFAOYSA-N
XLogP7.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
[12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate
CID 140900809
[(2R)-2-hydroxytetradecyl] 2-methylprop-2-enoate
CID 99121360
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octyldodecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 88557416
3-butylhexadecyl 2-methylprop-2-enoate
CID 140601631
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
5-ethyloctadecyl 2-methylprop-2-enoate
CID 87137443
8-propyltetradecyl 2-methylprop-2-enoate
CID 156690480
2-cyanooctyl 2-methylprop-2-enoate
CID 139633451
2-butyloctyl acetate
CID 87569476
2-butyltridecyl acetate
CID 163783668

Frequently Asked Questions

What is the IUPAC name of 2-heptylundecyl 2-methylprop-2-enoate?
The IUPAC name of 2-heptylundecyl 2-methylprop-2-enoate (CID 90816570) is 2-heptylundecyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-heptylundecyl 2-methylprop-2-enoate?
The canonical SMILES for 2-heptylundecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CCCCCCC)CCCCCCCCC.
What is the InChIKey of 2-heptylundecyl 2-methylprop-2-enoate?
The InChIKey is PKGYMXPKJCBXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-5-7-9-11-12-14-16-18-21(17-15-13-10-8-6-2)19-24-22(23)20(3)4/h21H,3,5-19H2,1-2,4H3.
What are the key properties of 2-heptylundecyl 2-methylprop-2-enoate?
2-heptylundecyl 2-methylprop-2-enoate has a molecular weight of 338.58 g/mol, XLogP of 7.22, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylundecyl 2-methylprop-2-enoate is sourced from PubChem (CID 90816570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).