(4-propan-2-ylcyclohexyl)methyl hexadecanoate

C26H50O2 — CID 19693161

IUPAC(4-propan-2-ylcyclohexyl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC1CCC(C(C)C)CC1
InChIInChI=1S/C26H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(27)28-22-24-18-20-25(21-19-24)23(2)3/h23-25H,4-22H2,1-3H3
InChIKeyXZUKOPGRYCMOKF-UHFFFAOYSA-N
MW394.68 g/mol
LogP8.47
Rot. Bonds17

About (4-propan-2-ylcyclohexyl)methyl hexadecanoate

(4-propan-2-ylcyclohexyl)methyl hexadecanoate (PubChem CID 19693161) has the molecular formula C26H50O2 and a molecular weight of 394.68 g/mol. Its IUPAC name is (4-propan-2-ylcyclohexyl)methyl hexadecanoate.

Molecular Properties

Compound Name(4-propan-2-ylcyclohexyl)methyl hexadecanoate
PubChem CID19693161
Molecular FormulaC26H50O2
Molecular Weight394.68 g/mol
Exact Mass394.38
IUPAC Name(4-propan-2-ylcyclohexyl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC1CCC(C(C)C)CC1
InChIInChI=1S/C26H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(27)28-22-24-18-20-25(21-19-24)23(2)3/h23-25H,4-22H2,1-3H3
InChIKeyXZUKOPGRYCMOKF-UHFFFAOYSA-N
XLogP8.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.68
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylcyclohexyl)methyl hexadecanoate?
The IUPAC name of (4-propan-2-ylcyclohexyl)methyl hexadecanoate (CID 19693161) is (4-propan-2-ylcyclohexyl)methyl hexadecanoate.
What is the SMILES notation for (4-propan-2-ylcyclohexyl)methyl hexadecanoate?
The canonical SMILES for (4-propan-2-ylcyclohexyl)methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC1CCC(C(C)C)CC1.
What is the InChIKey of (4-propan-2-ylcyclohexyl)methyl hexadecanoate?
The InChIKey is XZUKOPGRYCMOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(27)28-22-24-18-20-25(21-19-24)23(2)3/h23-25H,4-22H2,1-3H3.
What are the key properties of (4-propan-2-ylcyclohexyl)methyl hexadecanoate?
(4-propan-2-ylcyclohexyl)methyl hexadecanoate has a molecular weight of 394.68 g/mol, XLogP of 8.47, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylcyclohexyl)methyl hexadecanoate is sourced from PubChem (CID 19693161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).