hexadecan-4-yl 3-methylbut-2-enoate

C21H40O2 — CID 558170

IUPAChexadecan-4-yl 3-methylbut-2-enoate
SMILESCCCCCCCCCCCCC(CCC)OC(=O)C=C(C)C
InChIInChI=1S/C21H40O2/c1-5-7-8-9-10-11-12-13-14-15-17-20(16-6-2)23-21(22)18-19(3)4/h18,20H,5-17H2,1-4H3
InChIKeyKMAJMLGOJBTPTH-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.98
Rot. Bonds15

About hexadecan-4-yl 3-methylbut-2-enoate

hexadecan-4-yl 3-methylbut-2-enoate (PubChem CID 558170) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is hexadecan-4-yl 3-methylbut-2-enoate.

Molecular Properties

Compound Namehexadecan-4-yl 3-methylbut-2-enoate
PubChem CID558170
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Namehexadecan-4-yl 3-methylbut-2-enoate
SMILESCCCCCCCCCCCCC(CCC)OC(=O)C=C(C)C
InChIInChI=1S/C21H40O2/c1-5-7-8-9-10-11-12-13-14-15-17-20(16-6-2)23-21(22)18-19(3)4/h18,20H,5-17H2,1-4H3
InChIKeyKMAJMLGOJBTPTH-UHFFFAOYSA-N
XLogP6.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.98
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

pentadecan-4-yl prop-2-enoate
CID 543287
1-hydroxyoctadecyl 3-methylbut-2-enoate
CID 141226379
didodecan-5-yl (E)-but-2-enedioate
CID 87334763
octadecan-6-yl prop-2-enoate
CID 91523695
heptadecan-8-yl prop-2-enoate
CID 121420657
nonadecan-4-yl hydrogen carbonate
CID 87300318
dioctan-4-yl (E)-but-2-enedioate
CID 91734309
tridecan-5-yl prop-2-enoate
CID 141073146
(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid
CID 88546152
4-octadecan-9-yloxy-4-oxobut-2-enoic acid
CID 54294336
(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
CID 122673358
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828

Frequently Asked Questions

What is the IUPAC name of hexadecan-4-yl 3-methylbut-2-enoate?
The IUPAC name of hexadecan-4-yl 3-methylbut-2-enoate (CID 558170) is hexadecan-4-yl 3-methylbut-2-enoate.
What is the SMILES notation for hexadecan-4-yl 3-methylbut-2-enoate?
The canonical SMILES for hexadecan-4-yl 3-methylbut-2-enoate is CCCCCCCCCCCCC(CCC)OC(=O)C=C(C)C.
What is the InChIKey of hexadecan-4-yl 3-methylbut-2-enoate?
The InChIKey is KMAJMLGOJBTPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-5-7-8-9-10-11-12-13-14-15-17-20(16-6-2)23-21(22)18-19(3)4/h18,20H,5-17H2,1-4H3.
What are the key properties of hexadecan-4-yl 3-methylbut-2-enoate?
hexadecan-4-yl 3-methylbut-2-enoate has a molecular weight of 324.55 g/mol, XLogP of 6.98, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-4-yl 3-methylbut-2-enoate is sourced from PubChem (CID 558170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).