(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) hexadecanoate

C26H46O2 — CID 73425517

IUPAC(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) hexadecanoate
SMILESC=C(C)C1CC=C(C)C(OC(=O)CCCCCCCCCCCCCCC)C1
InChIInChI=1S/C26H46O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(27)28-25-21-24(22(2)3)20-19-23(25)4/h19,24-25H,2,5-18,20-21H2,1,3-4H3
InChIKeyOFDWJGZBZOYJCK-UHFFFAOYSA-N
MW390.65 g/mol
LogP8.31
Rot. Bonds16

About (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) hexadecanoate

(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) hexadecanoate (PubChem CID 73425517) has the molecular formula C26H46O2 and a molecular weight of 390.65 g/mol. Its IUPAC name is (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) hexadecanoate.

Molecular Properties

Compound Name(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) hexadecanoate
PubChem CID73425517
Molecular FormulaC26H46O2
Molecular Weight390.65 g/mol
Exact Mass390.35
IUPAC Name(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) hexadecanoate
SMILESC=C(C)C1CC=C(C)C(OC(=O)CCCCCCCCCCCCCCC)C1
InChIInChI=1S/C26H46O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(27)28-25-21-24(22(2)3)20-19-23(25)4/h19,24-25H,2,5-18,20-21H2,1,3-4H3
InChIKeyOFDWJGZBZOYJCK-UHFFFAOYSA-N
XLogP8.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 58.31
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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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) hexadecanoate?
The IUPAC name of (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) hexadecanoate (CID 73425517) is (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) hexadecanoate.
What is the SMILES notation for (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) hexadecanoate?
The canonical SMILES for (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) hexadecanoate is C=C(C)C1CC=C(C)C(OC(=O)CCCCCCCCCCCCCCC)C1.
What is the InChIKey of (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) hexadecanoate?
The InChIKey is OFDWJGZBZOYJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(27)28-25-21-24(22(2)3)20-19-23(25)4/h19,24-25H,2,5-18,20-21H2,1,3-4H3.
What are the key properties of (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) hexadecanoate?
(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) hexadecanoate has a molecular weight of 390.65 g/mol, XLogP of 8.31, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) hexadecanoate is sourced from PubChem (CID 73425517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).