5-ethylhexadecan-7-yl prop-2-enoate

C21H40O2 — CID 150115534

IUPAC5-ethylhexadecan-7-yl prop-2-enoate
SMILESC=CC(=O)OC(CCCCCCCCC)CC(CC)CCCC
InChIInChI=1S/C21H40O2/c1-5-9-11-12-13-14-15-17-20(23-21(22)8-4)18-19(7-3)16-10-6-2/h8,19-20H,4-7,9-18H2,1-3H3
InChIKeyDYDXPNVWWUPKDO-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.83
Rot. Bonds16

About 5-ethylhexadecan-7-yl prop-2-enoate

5-ethylhexadecan-7-yl prop-2-enoate (PubChem CID 150115534) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 5-ethylhexadecan-7-yl prop-2-enoate.

Molecular Properties

Compound Name5-ethylhexadecan-7-yl prop-2-enoate
PubChem CID150115534
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name5-ethylhexadecan-7-yl prop-2-enoate
SMILESC=CC(=O)OC(CCCCCCCCC)CC(CC)CCCC
InChIInChI=1S/C21H40O2/c1-5-9-11-12-13-14-15-17-20(23-21(22)8-4)18-19(7-3)16-10-6-2/h8,19-20H,4-7,9-18H2,1-3H3
InChIKeyDYDXPNVWWUPKDO-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 5-ethylhexadecan-7-yl prop-2-enoate?
The IUPAC name of 5-ethylhexadecan-7-yl prop-2-enoate (CID 150115534) is 5-ethylhexadecan-7-yl prop-2-enoate.
What is the SMILES notation for 5-ethylhexadecan-7-yl prop-2-enoate?
The canonical SMILES for 5-ethylhexadecan-7-yl prop-2-enoate is C=CC(=O)OC(CCCCCCCCC)CC(CC)CCCC.
What is the InChIKey of 5-ethylhexadecan-7-yl prop-2-enoate?
The InChIKey is DYDXPNVWWUPKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-5-9-11-12-13-14-15-17-20(23-21(22)8-4)18-19(7-3)16-10-6-2/h8,19-20H,4-7,9-18H2,1-3H3.
What are the key properties of 5-ethylhexadecan-7-yl prop-2-enoate?
5-ethylhexadecan-7-yl prop-2-enoate 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 5-ethylhexadecan-7-yl prop-2-enoate is sourced from PubChem (CID 150115534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).