3-methylbut-3-enyl docosanoate

C27H52O2 — CID 56936018

IUPAC3-methylbut-3-enyl docosanoate
SMILESC=C(C)CCOC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(28)29-25-24-26(2)3/h2,4-25H2,1,3H3
InChIKeyWUWPRSKUZSQABB-UHFFFAOYSA-N
MW408.71 g/mol
LogP9.32
Rot. Bonds23

About 3-methylbut-3-enyl docosanoate

3-methylbut-3-enyl docosanoate (PubChem CID 56936018) has the molecular formula C27H52O2 and a molecular weight of 408.71 g/mol. Its IUPAC name is 3-methylbut-3-enyl docosanoate.

Molecular Properties

Compound Name3-methylbut-3-enyl docosanoate
PubChem CID56936018
Molecular FormulaC27H52O2
Molecular Weight408.71 g/mol
Exact Mass408.40
IUPAC Name3-methylbut-3-enyl docosanoate
SMILESC=C(C)CCOC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(28)29-25-24-26(2)3/h2,4-25H2,1,3H3
InChIKeyWUWPRSKUZSQABB-UHFFFAOYSA-N
XLogP9.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 59.32
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
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
10-Undecenoic acid, octyl ester
CID 534598

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-enyl docosanoate?
The IUPAC name of 3-methylbut-3-enyl docosanoate (CID 56936018) is 3-methylbut-3-enyl docosanoate.
What is the SMILES notation for 3-methylbut-3-enyl docosanoate?
The canonical SMILES for 3-methylbut-3-enyl docosanoate is C=C(C)CCOC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-methylbut-3-enyl docosanoate?
The InChIKey is WUWPRSKUZSQABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(28)29-25-24-26(2)3/h2,4-25H2,1,3H3.
What are the key properties of 3-methylbut-3-enyl docosanoate?
3-methylbut-3-enyl docosanoate has a molecular weight of 408.71 g/mol, XLogP of 9.32, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-enyl docosanoate is sourced from PubChem (CID 56936018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).