3-O-(1-adamantylmethyl) 1-O-heptyl benzene-1,3-dicarboxylate

C26H36O4 — CID 91715170

IUPAC3-O-(1-adamantylmethyl) 1-O-heptyl benzene-1,3-dicarboxylate
SMILESCCCCCCCOC(=O)c1cccc(C(=O)OCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H36O4/c1-2-3-4-5-6-10-29-24(27)22-8-7-9-23(14-22)25(28)30-18-26-15-19-11-20(16-26)13-21(12-19)17-26/h7-9,14,19-21H,2-6,10-13,15-18H2,1H3
InChIKeyXNOIWDXCNVECIU-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.19
Rot. Bonds10

About 3-O-(1-adamantylmethyl) 1-O-heptyl benzene-1,3-dicarboxylate

3-O-(1-adamantylmethyl) 1-O-heptyl benzene-1,3-dicarboxylate (PubChem CID 91715170) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is 3-O-(1-adamantylmethyl) 1-O-heptyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(1-adamantylmethyl) 1-O-heptyl benzene-1,3-dicarboxylate
PubChem CID91715170
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name3-O-(1-adamantylmethyl) 1-O-heptyl benzene-1,3-dicarboxylate
SMILESCCCCCCCOC(=O)c1cccc(C(=O)OCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H36O4/c1-2-3-4-5-6-10-29-24(27)22-8-7-9-23(14-22)25(28)30-18-26-15-19-11-20(16-26)13-21(12-19)17-26/h7-9,14,19-21H,2-6,10-13,15-18H2,1H3
InChIKeyXNOIWDXCNVECIU-UHFFFAOYSA-N
XLogP6.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-(1-adamantylmethyl) 1-O-hexyl benzene-1,2-dicarboxylate
CID 6423324
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91724426
3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate
CID 91724487
heptadecyl 3-methylbenzoate
CID 530478
tetradecyl 3-aminobenzoate
CID 139931873

Frequently Asked Questions

What is the IUPAC name of 3-O-(1-adamantylmethyl) 1-O-heptyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(1-adamantylmethyl) 1-O-heptyl benzene-1,3-dicarboxylate (CID 91715170) is 3-O-(1-adamantylmethyl) 1-O-heptyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(1-adamantylmethyl) 1-O-heptyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(1-adamantylmethyl) 1-O-heptyl benzene-1,3-dicarboxylate is CCCCCCCOC(=O)c1cccc(C(=O)OCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-O-(1-adamantylmethyl) 1-O-heptyl benzene-1,3-dicarboxylate?
The InChIKey is XNOIWDXCNVECIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4/c1-2-3-4-5-6-10-29-24(27)22-8-7-9-23(14-22)25(28)30-18-26-15-19-11-20(16-26)13-21(12-19)17-26/h7-9,14,19-21H,2-6,10-13,15-18H2,1H3.
What are the key properties of 3-O-(1-adamantylmethyl) 1-O-heptyl benzene-1,3-dicarboxylate?
3-O-(1-adamantylmethyl) 1-O-heptyl benzene-1,3-dicarboxylate has a molecular weight of 412.57 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1-adamantylmethyl) 1-O-heptyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91715170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).