propan-2-yl 2-(16-methylheptadecoxy)benzoate

C28H48O3 — CID 139715395

IUPACpropan-2-yl 2-(16-methylheptadecoxy)benzoate
SMILESCC(C)CCCCCCCCCCCCCCCOc1ccccc1C(=O)OC(C)C
InChIInChI=1S/C28H48O3/c1-24(2)20-16-14-12-10-8-6-5-7-9-11-13-15-19-23-30-27-22-18-17-21-26(27)28(29)31-25(3)4/h17-18,21-22,24-25H,5-16,19-20,23H2,1-4H3
InChIKeyRBBBMIOBTWZBSZ-UHFFFAOYSA-N
MW432.69 g/mol
LogP8.75
Rot. Bonds19

About propan-2-yl 2-(16-methylheptadecoxy)benzoate

propan-2-yl 2-(16-methylheptadecoxy)benzoate (PubChem CID 139715395) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is propan-2-yl 2-(16-methylheptadecoxy)benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-(16-methylheptadecoxy)benzoate
PubChem CID139715395
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Namepropan-2-yl 2-(16-methylheptadecoxy)benzoate
SMILESCC(C)CCCCCCCCCCCCCCCOc1ccccc1C(=O)OC(C)C
InChIInChI=1S/C28H48O3/c1-24(2)20-16-14-12-10-8-6-5-7-9-11-13-15-19-23-30-27-22-18-17-21-26(27)28(29)31-25(3)4/h17-18,21-22,24-25H,5-16,19-20,23H2,1-4H3
InChIKeyRBBBMIOBTWZBSZ-UHFFFAOYSA-N
XLogP8.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 58.75
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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Related Compounds

2-(18-methylnonadecoxy)benzoic acid
CID 172718399
2-(8-methylnonoxy)benzoic acid
CID 22075682
1-[2-(4-methylpentoxy)phenyl]ethanone
CID 29003187
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
propan-2-yl 2-(2-propan-2-yloxycarbonylphenoxy)carbonyloxybenzoate
CID 66977286
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738
2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid
CID 159122712
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
methyl 2-(6-chlorohexoxy)benzoate
CID 55053094
butyl 2-octoxybenzoate
CID 50943104

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(16-methylheptadecoxy)benzoate?
The IUPAC name of propan-2-yl 2-(16-methylheptadecoxy)benzoate (CID 139715395) is propan-2-yl 2-(16-methylheptadecoxy)benzoate.
What is the SMILES notation for propan-2-yl 2-(16-methylheptadecoxy)benzoate?
The canonical SMILES for propan-2-yl 2-(16-methylheptadecoxy)benzoate is CC(C)CCCCCCCCCCCCCCCOc1ccccc1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(16-methylheptadecoxy)benzoate?
The InChIKey is RBBBMIOBTWZBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O3/c1-24(2)20-16-14-12-10-8-6-5-7-9-11-13-15-19-23-30-27-22-18-17-21-26(27)28(29)31-25(3)4/h17-18,21-22,24-25H,5-16,19-20,23H2,1-4H3.
What are the key properties of propan-2-yl 2-(16-methylheptadecoxy)benzoate?
propan-2-yl 2-(16-methylheptadecoxy)benzoate has a molecular weight of 432.69 g/mol, XLogP of 8.75, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(16-methylheptadecoxy)benzoate is sourced from PubChem (CID 139715395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).