(2-butylphenyl) heptanoate

C17H26O2 — CID 174752074

IUPAC(2-butylphenyl) heptanoate
SMILESCCCCCCC(=O)Oc1ccccc1CCCC
InChIInChI=1S/C17H26O2/c1-3-5-7-8-14-17(18)19-16-13-10-9-12-15(16)11-6-4-2/h9-10,12-13H,3-8,11,14H2,1-2H3
InChIKeyQGOJXCWDTIYJQP-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.91
Rot. Bonds9

About (2-butylphenyl) heptanoate

(2-butylphenyl) heptanoate (PubChem CID 174752074) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (2-butylphenyl) heptanoate.

Molecular Properties

Compound Name(2-butylphenyl) heptanoate
PubChem CID174752074
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(2-butylphenyl) heptanoate
SMILESCCCCCCC(=O)Oc1ccccc1CCCC
InChIInChI=1S/C17H26O2/c1-3-5-7-8-14-17(18)19-16-13-10-9-12-15(16)11-6-4-2/h9-10,12-13H,3-8,11,14H2,1-2H3
InChIKeyQGOJXCWDTIYJQP-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-nonanoyloxyphenyl) undecanoate
CID 90023956
10-O-(2-propylphenyl) 1-O-undecyl decanedioate
CID 91715656
(2-hexylphenyl) propanoate
CID 173224312
(3-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044
(2-octanoyloxy-3-pentylphenyl) octanoate
CID 90031698
(2-heptanoyloxy-3-hexylphenyl) heptanoate
CID 90023843
(2-heptanoyloxy-3-heptylphenyl) heptanoate
CID 90024694
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
1-O-nonyl 5-O-(2-propylphenyl) pentanedioate
CID 91707940
5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate
CID 91707946
(2-butylphenyl) 3-oxobutanoate
CID 118629065
(2-methoxyphenyl) octanoate
CID 68908014

Frequently Asked Questions

What is the IUPAC name of (2-butylphenyl) heptanoate?
The IUPAC name of (2-butylphenyl) heptanoate (CID 174752074) is (2-butylphenyl) heptanoate.
What is the SMILES notation for (2-butylphenyl) heptanoate?
The canonical SMILES for (2-butylphenyl) heptanoate is CCCCCCC(=O)Oc1ccccc1CCCC.
What is the InChIKey of (2-butylphenyl) heptanoate?
The InChIKey is QGOJXCWDTIYJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-5-7-8-14-17(18)19-16-13-10-9-12-15(16)11-6-4-2/h9-10,12-13H,3-8,11,14H2,1-2H3.
What are the key properties of (2-butylphenyl) heptanoate?
(2-butylphenyl) heptanoate has a molecular weight of 262.39 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylphenyl) heptanoate is sourced from PubChem (CID 174752074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).