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

C28H54O3 — CID 91715877

IUPACheptadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate
SMILESCCCCCCCCCCCCCCCCCOC(=O)OC1CC(C(C)C)CCC1C
InChIInChI=1S/C28H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-28(29)31-27-23-26(24(2)3)21-20-25(27)4/h24-27H,5-23H2,1-4H3
InChIKeyGGPUVTCNPODVDU-UHFFFAOYSA-N
MW438.74 g/mol
LogP9.47
Rot. Bonds18

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

heptadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate (PubChem CID 91715877) has the molecular formula C28H54O3 and a molecular weight of 438.74 g/mol. Its IUPAC name is heptadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate.

Molecular Properties

Compound Nameheptadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate
PubChem CID91715877
Molecular FormulaC28H54O3
Molecular Weight438.74 g/mol
Exact Mass438.41
IUPAC Nameheptadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate
SMILESCCCCCCCCCCCCCCCCCOC(=O)OC1CC(C(C)C)CCC1C
InChIInChI=1S/C28H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-28(29)31-27-23-26(24(2)3)21-20-25(27)4/h24-27H,5-23H2,1-4H3
InChIKeyGGPUVTCNPODVDU-UHFFFAOYSA-N
XLogP9.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze heptadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of heptadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate?
The IUPAC name of heptadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate (CID 91715877) is heptadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate.
What is the SMILES notation for heptadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate?
The canonical SMILES for heptadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate is CCCCCCCCCCCCCCCCCOC(=O)OC1CC(C(C)C)CCC1C.
What is the InChIKey of heptadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate?
The InChIKey is GGPUVTCNPODVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-28(29)31-27-23-26(24(2)3)21-20-25(27)4/h24-27H,5-23H2,1-4H3.
What are the key properties of heptadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate?
heptadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate has a molecular weight of 438.74 g/mol, XLogP of 9.47, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate is sourced from PubChem (CID 91715877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).