2-octyldecyl prop-2-enoate

C21H40O2 — CID 71353023

IUPAC2-octyldecyl prop-2-enoate
SMILESC=CC(=O)OCC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C21H40O2/c1-4-7-9-11-13-15-17-20(19-23-21(22)6-3)18-16-14-12-10-8-5-2/h6,20H,3-5,7-19H2,1-2H3
InChIKeyFQHOQFFZHCVKEY-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.83
Rot. Bonds17

About 2-octyldecyl prop-2-enoate

2-octyldecyl prop-2-enoate (PubChem CID 71353023) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 2-octyldecyl prop-2-enoate.

Molecular Properties

Compound Name2-octyldecyl prop-2-enoate
PubChem CID71353023
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name2-octyldecyl prop-2-enoate
SMILESC=CC(=O)OCC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C21H40O2/c1-4-7-9-11-13-15-17-20(19-23-21(22)6-3)18-16-14-12-10-8-5-2/h6,20H,3-5,7-19H2,1-2H3
InChIKeyFQHOQFFZHCVKEY-UHFFFAOYSA-N
XLogP6.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
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

2-butyldodecyl prop-2-enoate
CID 141303705
2-(prop-2-enoxymethyl)octadecyl prop-2-enoate
CID 171774458
bis(2-hexyldecyl) (E)-but-2-enedioate
CID 6366024
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate
CID 19881997
2-ethylhexyl prop-2-enoate;hexyl prop-2-enoate
CID 87522127
bis(2-propylheptyl) (Z)-but-2-enedioate
CID 87108020
3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate
CID 159209362
2-cyanooctyl prop-2-enoate
CID 155665658
2-(dimethylamino)octyl prop-2-enoate
CID 86745027
7-methyltridecyl prop-2-enoate
CID 139834261
6-methyltetradecyl prop-2-enoate
CID 87169125

Frequently Asked Questions

What is the IUPAC name of 2-octyldecyl prop-2-enoate?
The IUPAC name of 2-octyldecyl prop-2-enoate (CID 71353023) is 2-octyldecyl prop-2-enoate.
What is the SMILES notation for 2-octyldecyl prop-2-enoate?
The canonical SMILES for 2-octyldecyl prop-2-enoate is C=CC(=O)OCC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 2-octyldecyl prop-2-enoate?
The InChIKey is FQHOQFFZHCVKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-4-7-9-11-13-15-17-20(19-23-21(22)6-3)18-16-14-12-10-8-5-2/h6,20H,3-5,7-19H2,1-2H3.
What are the key properties of 2-octyldecyl prop-2-enoate?
2-octyldecyl prop-2-enoate has a molecular weight of 324.55 g/mol, XLogP of 6.83, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldecyl prop-2-enoate is sourced from PubChem (CID 71353023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).