3-methylbut-3-enyl octadecanoate

C23H44O2 — CID 56936016

IUPAC3-methylbut-3-enyl octadecanoate
SMILESC=C(C)CCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)25-21-20-22(2)3/h2,4-21H2,1,3H3
InChIKeyAJYXKHNQPPDXKA-UHFFFAOYSA-N
MW352.60 g/mol
LogP7.76
Rot. Bonds19

About 3-methylbut-3-enyl octadecanoate

3-methylbut-3-enyl octadecanoate (PubChem CID 56936016) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is 3-methylbut-3-enyl octadecanoate.

Molecular Properties

Compound Name3-methylbut-3-enyl octadecanoate
PubChem CID56936016
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Name3-methylbut-3-enyl octadecanoate
SMILESC=C(C)CCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)25-21-20-22(2)3/h2,4-21H2,1,3H3
InChIKeyAJYXKHNQPPDXKA-UHFFFAOYSA-N
XLogP7.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 57.76
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
10-Undecenoic acid, octyl ester
CID 534598

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-enyl octadecanoate?
The IUPAC name of 3-methylbut-3-enyl octadecanoate (CID 56936016) is 3-methylbut-3-enyl octadecanoate.
What is the SMILES notation for 3-methylbut-3-enyl octadecanoate?
The canonical SMILES for 3-methylbut-3-enyl octadecanoate is C=C(C)CCOC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-methylbut-3-enyl octadecanoate?
The InChIKey is AJYXKHNQPPDXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)25-21-20-22(2)3/h2,4-21H2,1,3H3.
What are the key properties of 3-methylbut-3-enyl octadecanoate?
3-methylbut-3-enyl octadecanoate has a molecular weight of 352.60 g/mol, XLogP of 7.76, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-enyl octadecanoate is sourced from PubChem (CID 56936016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).