ethyl (4R)-4-ethyl-2-methylidenehexadecanoate

C21H40O2 — CID 134850490

IUPACethyl (4R)-4-ethyl-2-methylidenehexadecanoate
SMILESC=C(C[C@H](CC)CCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C21H40O2/c1-5-8-9-10-11-12-13-14-15-16-17-20(6-2)18-19(4)21(22)23-7-3/h20H,4-18H2,1-3H3/t20-/m1/s1
InChIKeyCQMHJSAHJURJNT-HXUWFJFHSA-N
MW324.55 g/mol
LogP6.83
Rot. Bonds16

About ethyl (4R)-4-ethyl-2-methylidenehexadecanoate

ethyl (4R)-4-ethyl-2-methylidenehexadecanoate (PubChem CID 134850490) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is ethyl (4R)-4-ethyl-2-methylidenehexadecanoate.

Molecular Properties

Compound Nameethyl (4R)-4-ethyl-2-methylidenehexadecanoate
PubChem CID134850490
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Nameethyl (4R)-4-ethyl-2-methylidenehexadecanoate
SMILESC=C(C[C@H](CC)CCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C21H40O2/c1-5-8-9-10-11-12-13-14-15-16-17-20(6-2)18-19(4)21(22)23-7-3/h20H,4-18H2,1-3H3/t20-/m1/s1
InChIKeyCQMHJSAHJURJNT-HXUWFJFHSA-N
XLogP6.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.83
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

(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
Phytyl laurate
CID 24837746
2-Decyltetradecyl 2-methylprop-2-enoate
CID 22709332
Phytyl oleate
CID 13773158
Phytyl myristate
CID 14486554
2-Butyloctyl 2-methyl-2-propenoate
CID 24916
Ethyl 2-cyclopentylprop-2-enoate
CID 12924368
Phytyl decanoate
CID 140471960
4-Ethyl-3-methylidene-5-tridecyloxolan-2-one
CID 118708707
[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate
CID 163010838
Phytyl stearate
CID 14486562
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 99646783

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-ethyl-2-methylidenehexadecanoate?
The IUPAC name of ethyl (4R)-4-ethyl-2-methylidenehexadecanoate (CID 134850490) is ethyl (4R)-4-ethyl-2-methylidenehexadecanoate.
What is the SMILES notation for ethyl (4R)-4-ethyl-2-methylidenehexadecanoate?
The canonical SMILES for ethyl (4R)-4-ethyl-2-methylidenehexadecanoate is C=C(C[C@H](CC)CCCCCCCCCCCC)C(=O)OCC.
What is the InChIKey of ethyl (4R)-4-ethyl-2-methylidenehexadecanoate?
The InChIKey is CQMHJSAHJURJNT-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H40O2/c1-5-8-9-10-11-12-13-14-15-16-17-20(6-2)18-19(4)21(22)23-7-3/h20H,4-18H2,1-3H3/t20-/m1/s1.
What are the key properties of ethyl (4R)-4-ethyl-2-methylidenehexadecanoate?
ethyl (4R)-4-ethyl-2-methylidenehexadecanoate has a molecular weight of 324.55 g/mol, XLogP of 6.83, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-ethyl-2-methylidenehexadecanoate is sourced from PubChem (CID 134850490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).