(2-pentanoyloxy-3-pentoxyphenyl) pentanoate

C21H32O5 — CID 90032453

IUPAC(2-pentanoyloxy-3-pentoxyphenyl) pentanoate
SMILESCCCCCOc1cccc(OC(=O)CCCC)c1OC(=O)CCCC
InChIInChI=1S/C21H32O5/c1-4-7-10-16-24-17-12-11-13-18(25-19(22)14-8-5-2)21(17)26-20(23)15-9-6-3/h11-13H,4-10,14-16H2,1-3H3
InChIKeyNRWSSKORWKAWOE-UHFFFAOYSA-N
MW364.48 g/mol
LogP5.45
Rot. Bonds13

About (2-pentanoyloxy-3-pentoxyphenyl) pentanoate

(2-pentanoyloxy-3-pentoxyphenyl) pentanoate (PubChem CID 90032453) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (2-pentanoyloxy-3-pentoxyphenyl) pentanoate.

Molecular Properties

Compound Name(2-pentanoyloxy-3-pentoxyphenyl) pentanoate
PubChem CID90032453
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(2-pentanoyloxy-3-pentoxyphenyl) pentanoate
SMILESCCCCCOc1cccc(OC(=O)CCCC)c1OC(=O)CCCC
InChIInChI=1S/C21H32O5/c1-4-7-10-16-24-17-12-11-13-18(25-19(22)14-8-5-2)21(17)26-20(23)15-9-6-3/h11-13H,4-10,14-16H2,1-3H3
InChIKeyNRWSSKORWKAWOE-UHFFFAOYSA-N
XLogP5.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.48
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-pentanoyloxy-3-pentoxyphenyl) pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985
(3-nonoxy-2-propanoyloxyphenyl) propanoate
CID 90024592
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(3-iodo-2-pentanoyloxyphenyl) pentanoate
CID 90032443
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-hexoxy-6-hydroxyphenyl) propanoate
CID 91538458
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate
CID 91721536
[3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate
CID 90031644

Frequently Asked Questions

What is the IUPAC name of (2-pentanoyloxy-3-pentoxyphenyl) pentanoate?
The IUPAC name of (2-pentanoyloxy-3-pentoxyphenyl) pentanoate (CID 90032453) is (2-pentanoyloxy-3-pentoxyphenyl) pentanoate.
What is the SMILES notation for (2-pentanoyloxy-3-pentoxyphenyl) pentanoate?
The canonical SMILES for (2-pentanoyloxy-3-pentoxyphenyl) pentanoate is CCCCCOc1cccc(OC(=O)CCCC)c1OC(=O)CCCC.
What is the InChIKey of (2-pentanoyloxy-3-pentoxyphenyl) pentanoate?
The InChIKey is NRWSSKORWKAWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-4-7-10-16-24-17-12-11-13-18(25-19(22)14-8-5-2)21(17)26-20(23)15-9-6-3/h11-13H,4-10,14-16H2,1-3H3.
What are the key properties of (2-pentanoyloxy-3-pentoxyphenyl) pentanoate?
(2-pentanoyloxy-3-pentoxyphenyl) pentanoate has a molecular weight of 364.48 g/mol, XLogP of 5.45, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentanoyloxy-3-pentoxyphenyl) pentanoate is sourced from PubChem (CID 90032453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).