methyl 2-pentylidenehexadecanoate

C22H42O2 — CID 174821215

IUPACmethyl 2-pentylidenehexadecanoate
SMILESCCCCC=C(CCCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C22H42O2/c1-4-6-8-9-10-11-12-13-14-15-16-18-20-21(22(23)24-3)19-17-7-5-2/h19H,4-18,20H2,1-3H3
InChIKeyACTZIKDZKDOBMA-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.37
Rot. Bonds17

About methyl 2-pentylidenehexadecanoate

methyl 2-pentylidenehexadecanoate (PubChem CID 174821215) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is methyl 2-pentylidenehexadecanoate.

Molecular Properties

Compound Namemethyl 2-pentylidenehexadecanoate
PubChem CID174821215
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Namemethyl 2-pentylidenehexadecanoate
SMILESCCCCC=C(CCCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C22H42O2/c1-4-6-8-9-10-11-12-13-14-15-16-18-20-21(22(23)24-3)19-17-7-5-2/h19H,4-18,20H2,1-3H3
InChIKeyACTZIKDZKDOBMA-UHFFFAOYSA-N
XLogP7.37
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 ≤ 57.37
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

methyl (Z)-2-butylhept-2-enoate
CID 11550182
methyl (E)-2-ethyldec-2-enoate
CID 25232141
dodecyl 2-pentylidenedecanoate
CID 173439479
methyl (Z)-2-(bromomethyl)dec-2-enoate
CID 102422936
methyl (E)-2-(bromomethyl)dec-2-enoate
CID 121008689
dimethyl (E)-2-pentylbut-2-enedioate
CID 15877494
octyl 2-butylpentadec-2-enoate
CID 57047688
2-octylundec-2-enoic acid
CID 87266721
(E)-2-octyldec-2-enoic acid
CID 87824483
methyl (E)-2-methylhept-2-enoate
CID 13122847
2-dodecylpentadec-2-enamide
CID 173002797
methyl 2-methyloct-2-enoate
CID 71403822

Frequently Asked Questions

What is the IUPAC name of methyl 2-pentylidenehexadecanoate?
The IUPAC name of methyl 2-pentylidenehexadecanoate (CID 174821215) is methyl 2-pentylidenehexadecanoate.
What is the SMILES notation for methyl 2-pentylidenehexadecanoate?
The canonical SMILES for methyl 2-pentylidenehexadecanoate is CCCCC=C(CCCCCCCCCCCCCC)C(=O)OC.
What is the InChIKey of methyl 2-pentylidenehexadecanoate?
The InChIKey is ACTZIKDZKDOBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-4-6-8-9-10-11-12-13-14-15-16-18-20-21(22(23)24-3)19-17-7-5-2/h19H,4-18,20H2,1-3H3.
What are the key properties of methyl 2-pentylidenehexadecanoate?
methyl 2-pentylidenehexadecanoate has a molecular weight of 338.58 g/mol, XLogP of 7.37, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-pentylidenehexadecanoate is sourced from PubChem (CID 174821215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).