heptadecyl 3-methylbut-2-enoate

C22H42O2 — CID 567888

IUPACheptadecyl 3-methylbut-2-enoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C=C(C)C
InChIInChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(23)20-21(2)3/h20H,4-19H2,1-3H3
InChIKeyMLHNCTAKQINLDG-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.37
Rot. Bonds17

About heptadecyl 3-methylbut-2-enoate

heptadecyl 3-methylbut-2-enoate (PubChem CID 567888) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is heptadecyl 3-methylbut-2-enoate.

Molecular Properties

Compound Nameheptadecyl 3-methylbut-2-enoate
PubChem CID567888
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Nameheptadecyl 3-methylbut-2-enoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C=C(C)C
InChIInChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(23)20-21(2)3/h20H,4-19H2,1-3H3
InChIKeyMLHNCTAKQINLDG-UHFFFAOYSA-N
XLogP7.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.37
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 heptadecyl 3-methylbut-2-enoate?
The IUPAC name of heptadecyl 3-methylbut-2-enoate (CID 567888) is heptadecyl 3-methylbut-2-enoate.
What is the SMILES notation for heptadecyl 3-methylbut-2-enoate?
The canonical SMILES for heptadecyl 3-methylbut-2-enoate is CCCCCCCCCCCCCCCCCOC(=O)C=C(C)C.
What is the InChIKey of heptadecyl 3-methylbut-2-enoate?
The InChIKey is MLHNCTAKQINLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(23)20-21(2)3/h20H,4-19H2,1-3H3.
What are the key properties of heptadecyl 3-methylbut-2-enoate?
heptadecyl 3-methylbut-2-enoate has a molecular weight of 338.58 g/mol, XLogP of 7.37, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 3-methylbut-2-enoate is sourced from PubChem (CID 567888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).