3-methylbut-3-enyl hexadecanoate

C21H40O2 — CID 56936015

IUPAC3-methylbut-3-enyl hexadecanoate
SMILESC=C(C)CCOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)23-19-18-20(2)3/h2,4-19H2,1,3H3
InChIKeyZYMJMSWGXGHNKM-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.98
Rot. Bonds17

About 3-methylbut-3-enyl hexadecanoate

3-methylbut-3-enyl hexadecanoate (PubChem CID 56936015) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 3-methylbut-3-enyl hexadecanoate.

Molecular Properties

Compound Name3-methylbut-3-enyl hexadecanoate
PubChem CID56936015
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name3-methylbut-3-enyl hexadecanoate
SMILESC=C(C)CCOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)23-19-18-20(2)3/h2,4-19H2,1,3H3
InChIKeyZYMJMSWGXGHNKM-UHFFFAOYSA-N
XLogP6.98
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 ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Hex-3-enyl hexadecanoate
CID 53936829
Heptyl Undecylenate
CID 109641
(Z)-3-Hexenyl hexadecanoate
CID 56936004
Ethyl (1'-cyclohexenyl)acetate
CID 138327
3-Methyl-3-butenyl eicosanoate
CID 56936017
3-Methyl-3-butenyl docosanoate
CID 56936018
Undec-10-enyl Undec-10-enoate
CID 10759343
7-Methyl-3-methylene-7-octenyl propionate
CID 522484
Sebacic acid, di(but-3-enyl) ester
CID 91692767
10-Undecenoic acid, pentyl ester
CID 87652
3-Methyl-3-butenyl hexanoate
CID 6429317
3-Methyl-3-butenyl octadecanoate
CID 56936016

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-enyl hexadecanoate?
The IUPAC name of 3-methylbut-3-enyl hexadecanoate (CID 56936015) is 3-methylbut-3-enyl hexadecanoate.
What is the SMILES notation for 3-methylbut-3-enyl hexadecanoate?
The canonical SMILES for 3-methylbut-3-enyl hexadecanoate is C=C(C)CCOC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 3-methylbut-3-enyl hexadecanoate?
The InChIKey is ZYMJMSWGXGHNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)23-19-18-20(2)3/h2,4-19H2,1,3H3.
What are the key properties of 3-methylbut-3-enyl hexadecanoate?
3-methylbut-3-enyl hexadecanoate has a molecular weight of 324.55 g/mol, XLogP of 6.98, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-enyl hexadecanoate is sourced from PubChem (CID 56936015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).