2-heptoxycarbonylbenzoate

C15H19O4- — CID 122715476

IUPAC2-heptoxycarbonylbenzoate
SMILESCCCCCCCOC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C15H20O4/c1-2-3-4-5-8-11-19-15(18)13-10-7-6-9-12(13)14(16)17/h6-7,9-10H,2-5,8,11H2,1H3,(H,16,17)/p-1
InChIKeyDMVQNBGDYPFJCC-UHFFFAOYSA-M
MW263.31 g/mol
LogP2.18
Rot. Bonds8

About 2-heptoxycarbonylbenzoate

2-heptoxycarbonylbenzoate (PubChem CID 122715476) has the molecular formula C15H19O4- and a molecular weight of 263.31 g/mol. Its IUPAC name is 2-heptoxycarbonylbenzoate.

Molecular Properties

Compound Name2-heptoxycarbonylbenzoate
PubChem CID122715476
Molecular FormulaC15H19O4-
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name2-heptoxycarbonylbenzoate
SMILESCCCCCCCOC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C15H20O4/c1-2-3-4-5-8-11-19-15(18)13-10-7-6-9-12(13)14(16)17/h6-7,9-10H,2-5,8,11H2,1H3,(H,16,17)/p-1
InChIKeyDMVQNBGDYPFJCC-UHFFFAOYSA-M
XLogP2.18
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.18
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-undecoxycarbonylbenzoate
CID 18752402
CID 101317872
CID 101317872
CID 101317865
CID 101317865
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
ditridecyl benzene-1,2-dicarboxylate
CID 8379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of 2-heptoxycarbonylbenzoate?
The IUPAC name of 2-heptoxycarbonylbenzoate (CID 122715476) is 2-heptoxycarbonylbenzoate.
What is the SMILES notation for 2-heptoxycarbonylbenzoate?
The canonical SMILES for 2-heptoxycarbonylbenzoate is CCCCCCCOC(=O)c1ccccc1C(=O)[O-].
What is the InChIKey of 2-heptoxycarbonylbenzoate?
The InChIKey is DMVQNBGDYPFJCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20O4/c1-2-3-4-5-8-11-19-15(18)13-10-7-6-9-12(13)14(16)17/h6-7,9-10H,2-5,8,11H2,1H3,(H,16,17)/p-1.
What are the key properties of 2-heptoxycarbonylbenzoate?
2-heptoxycarbonylbenzoate has a molecular weight of 263.31 g/mol, XLogP of 2.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptoxycarbonylbenzoate is sourced from PubChem (CID 122715476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).