ethyl 4-methyl-2-methylidenehenicosanoate

C25H48O2 — CID 575188

IUPACethyl 4-methyl-2-methylidenehenicosanoate
SMILESC=C(CC(C)CCCCCCCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C25H48O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(3)22-24(4)25(26)27-6-2/h23H,4-22H2,1-3H3
InChIKeyBURKITNGZFXLNR-UHFFFAOYSA-N
MW380.66 g/mol
LogP8.39
Rot. Bonds20

About ethyl 4-methyl-2-methylidenehenicosanoate

ethyl 4-methyl-2-methylidenehenicosanoate (PubChem CID 575188) has the molecular formula C25H48O2 and a molecular weight of 380.66 g/mol. Its IUPAC name is ethyl 4-methyl-2-methylidenehenicosanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-methylidenehenicosanoate
PubChem CID575188
Molecular FormulaC25H48O2
Molecular Weight380.66 g/mol
Exact Mass380.37
IUPAC Nameethyl 4-methyl-2-methylidenehenicosanoate
SMILESC=C(CC(C)CCCCCCCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C25H48O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(3)22-24(4)25(26)27-6-2/h23H,4-22H2,1-3H3
InChIKeyBURKITNGZFXLNR-UHFFFAOYSA-N
XLogP8.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 58.39
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-methylidenehenicosanoate?
The IUPAC name of ethyl 4-methyl-2-methylidenehenicosanoate (CID 575188) is ethyl 4-methyl-2-methylidenehenicosanoate.
What is the SMILES notation for ethyl 4-methyl-2-methylidenehenicosanoate?
The canonical SMILES for ethyl 4-methyl-2-methylidenehenicosanoate is C=C(CC(C)CCCCCCCCCCCCCCCCC)C(=O)OCC.
What is the InChIKey of ethyl 4-methyl-2-methylidenehenicosanoate?
The InChIKey is BURKITNGZFXLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(3)22-24(4)25(26)27-6-2/h23H,4-22H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-methylidenehenicosanoate?
ethyl 4-methyl-2-methylidenehenicosanoate has a molecular weight of 380.66 g/mol, XLogP of 8.39, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-methylidenehenicosanoate is sourced from PubChem (CID 575188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).