(3-pentanoyloxyphenyl) hexanoate

C17H24O4 — CID 91704636

IUPAC(3-pentanoyloxyphenyl) hexanoate
SMILESCCCCCC(=O)Oc1cccc(OC(=O)CCCC)c1
InChIInChI=1S/C17H24O4/c1-3-5-7-12-17(19)21-15-10-8-9-14(13-15)20-16(18)11-6-4-2/h8-10,13H,3-7,11-12H2,1-2H3
InChIKeyHKXOVYVHZZKYKL-UHFFFAOYSA-N
MW292.37 g/mol
LogP4.27
Rot. Bonds9

About (3-pentanoyloxyphenyl) hexanoate

(3-pentanoyloxyphenyl) hexanoate (PubChem CID 91704636) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is (3-pentanoyloxyphenyl) hexanoate.

Molecular Properties

Compound Name(3-pentanoyloxyphenyl) hexanoate
PubChem CID91704636
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Name(3-pentanoyloxyphenyl) hexanoate
SMILESCCCCCC(=O)Oc1cccc(OC(=O)CCCC)c1
InChIInChI=1S/C17H24O4/c1-3-5-7-12-17(19)21-15-10-8-9-14(13-15)20-16(18)11-6-4-2/h8-10,13H,3-7,11-12H2,1-2H3
InChIKeyHKXOVYVHZZKYKL-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3-hydroxyphenyl) pentanoate
CID 68903948
(3-ethylphenyl) nonanoate
CID 91711448
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
phenyl triacontanoate
CID 54018873
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
3-pentanoyloxybenzoic acid
CID 54854776
[3-(hydroxymethyl)phenyl] pentanoate
CID 156905609
(3-carbonochloridoylphenyl) undecanoate
CID 141114189
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807

Frequently Asked Questions

What is the IUPAC name of (3-pentanoyloxyphenyl) hexanoate?
The IUPAC name of (3-pentanoyloxyphenyl) hexanoate (CID 91704636) is (3-pentanoyloxyphenyl) hexanoate.
What is the SMILES notation for (3-pentanoyloxyphenyl) hexanoate?
The canonical SMILES for (3-pentanoyloxyphenyl) hexanoate is CCCCCC(=O)Oc1cccc(OC(=O)CCCC)c1.
What is the InChIKey of (3-pentanoyloxyphenyl) hexanoate?
The InChIKey is HKXOVYVHZZKYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-5-7-12-17(19)21-15-10-8-9-14(13-15)20-16(18)11-6-4-2/h8-10,13H,3-7,11-12H2,1-2H3.
What are the key properties of (3-pentanoyloxyphenyl) hexanoate?
(3-pentanoyloxyphenyl) hexanoate has a molecular weight of 292.37 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pentanoyloxyphenyl) hexanoate is sourced from PubChem (CID 91704636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).