octadecyl 5-methyl-2-methylidenehexanoate

C26H50O2 — CID 135369920

IUPACoctadecyl 5-methyl-2-methylidenehexanoate
SMILESC=C(CCC(C)C)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-26(27)25(4)22-21-24(2)3/h24H,4-23H2,1-3H3
InChIKeyRZXVNYQKUPOZAH-UHFFFAOYSA-N
MW394.68 g/mol
LogP8.78
Rot. Bonds21

About octadecyl 5-methyl-2-methylidenehexanoate

octadecyl 5-methyl-2-methylidenehexanoate (PubChem CID 135369920) has the molecular formula C26H50O2 and a molecular weight of 394.68 g/mol. Its IUPAC name is octadecyl 5-methyl-2-methylidenehexanoate.

Molecular Properties

Compound Nameoctadecyl 5-methyl-2-methylidenehexanoate
PubChem CID135369920
Molecular FormulaC26H50O2
Molecular Weight394.68 g/mol
Exact Mass394.38
IUPAC Nameoctadecyl 5-methyl-2-methylidenehexanoate
SMILESC=C(CCC(C)C)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-26(27)25(4)22-21-24(2)3/h24H,4-23H2,1-3H3
InChIKeyRZXVNYQKUPOZAH-UHFFFAOYSA-N
XLogP8.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.68
LogP ≤ 58.78
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 octadecyl 5-methyl-2-methylidenehexanoate?
The IUPAC name of octadecyl 5-methyl-2-methylidenehexanoate (CID 135369920) is octadecyl 5-methyl-2-methylidenehexanoate.
What is the SMILES notation for octadecyl 5-methyl-2-methylidenehexanoate?
The canonical SMILES for octadecyl 5-methyl-2-methylidenehexanoate is C=C(CCC(C)C)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 5-methyl-2-methylidenehexanoate?
The InChIKey is RZXVNYQKUPOZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-26(27)25(4)22-21-24(2)3/h24H,4-23H2,1-3H3.
What are the key properties of octadecyl 5-methyl-2-methylidenehexanoate?
octadecyl 5-methyl-2-methylidenehexanoate has a molecular weight of 394.68 g/mol, XLogP of 8.78, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 5-methyl-2-methylidenehexanoate is sourced from PubChem (CID 135369920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).