hexadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate

C27H52O3 — CID 91715876

IUPAChexadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate
SMILESCCCCCCCCCCCCCCCCOC(=O)OC1CC(C(C)C)CCC1C
InChIInChI=1S/C27H52O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-27(28)30-26-22-25(23(2)3)20-19-24(26)4/h23-26H,5-22H2,1-4H3
InChIKeyHVJGRMWSLAZGAW-UHFFFAOYSA-N
MW424.71 g/mol
LogP9.08
Rot. Bonds17

About hexadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate

hexadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate (PubChem CID 91715876) has the molecular formula C27H52O3 and a molecular weight of 424.71 g/mol. Its IUPAC name is hexadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate.

Molecular Properties

Compound Namehexadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate
PubChem CID91715876
Molecular FormulaC27H52O3
Molecular Weight424.71 g/mol
Exact Mass424.39
IUPAC Namehexadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate
SMILESCCCCCCCCCCCCCCCCOC(=O)OC1CC(C(C)C)CCC1C
InChIInChI=1S/C27H52O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-27(28)30-26-22-25(23(2)3)20-19-24(26)4/h23-26H,5-22H2,1-4H3
InChIKeyHVJGRMWSLAZGAW-UHFFFAOYSA-N
XLogP9.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 hexadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate?
The IUPAC name of hexadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate (CID 91715876) is hexadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate.
What is the SMILES notation for hexadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate?
The canonical SMILES for hexadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate is CCCCCCCCCCCCCCCCOC(=O)OC1CC(C(C)C)CCC1C.
What is the InChIKey of hexadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate?
The InChIKey is HVJGRMWSLAZGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-27(28)30-26-22-25(23(2)3)20-19-24(26)4/h23-26H,5-22H2,1-4H3.
What are the key properties of hexadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate?
hexadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate has a molecular weight of 424.71 g/mol, XLogP of 9.08, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate is sourced from PubChem (CID 91715876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).