(2-heptanoyloxy-3-methoxyphenyl) heptanoate

C21H32O5 — CID 90024942

IUPAC(2-heptanoyloxy-3-methoxyphenyl) heptanoate
SMILESCCCCCCC(=O)Oc1cccc(OC)c1OC(=O)CCCCCC
InChIInChI=1S/C21H32O5/c1-4-6-8-10-15-19(22)25-18-14-12-13-17(24-3)21(18)26-20(23)16-11-9-7-5-2/h12-14H,4-11,15-16H2,1-3H3
InChIKeyHWHVQCRDYROXOG-UHFFFAOYSA-N
MW364.48 g/mol
LogP5.45
Rot. Bonds13

About (2-heptanoyloxy-3-methoxyphenyl) heptanoate

(2-heptanoyloxy-3-methoxyphenyl) heptanoate (PubChem CID 90024942) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (2-heptanoyloxy-3-methoxyphenyl) heptanoate.

Molecular Properties

Compound Name(2-heptanoyloxy-3-methoxyphenyl) heptanoate
PubChem CID90024942
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(2-heptanoyloxy-3-methoxyphenyl) heptanoate
SMILESCCCCCCC(=O)Oc1cccc(OC)c1OC(=O)CCCCCC
InChIInChI=1S/C21H32O5/c1-4-6-8-10-15-19(22)25-18-14-12-13-17(24-3)21(18)26-20(23)16-11-9-7-5-2/h12-14H,4-11,15-16H2,1-3H3
InChIKeyHWHVQCRDYROXOG-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'}

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Related Compounds

(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate
CID 91721536
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2-acetyl-6-methoxyphenyl) hexanoate
CID 175201199
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
(2-octanoyloxy-3-pentylphenyl) octanoate
CID 90031698
(2-heptanoyloxy-3-hexylphenyl) heptanoate
CID 90023843

Frequently Asked Questions

What is the IUPAC name of (2-heptanoyloxy-3-methoxyphenyl) heptanoate?
The IUPAC name of (2-heptanoyloxy-3-methoxyphenyl) heptanoate (CID 90024942) is (2-heptanoyloxy-3-methoxyphenyl) heptanoate.
What is the SMILES notation for (2-heptanoyloxy-3-methoxyphenyl) heptanoate?
The canonical SMILES for (2-heptanoyloxy-3-methoxyphenyl) heptanoate is CCCCCCC(=O)Oc1cccc(OC)c1OC(=O)CCCCCC.
What is the InChIKey of (2-heptanoyloxy-3-methoxyphenyl) heptanoate?
The InChIKey is HWHVQCRDYROXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-4-6-8-10-15-19(22)25-18-14-12-13-17(24-3)21(18)26-20(23)16-11-9-7-5-2/h12-14H,4-11,15-16H2,1-3H3.
What are the key properties of (2-heptanoyloxy-3-methoxyphenyl) heptanoate?
(2-heptanoyloxy-3-methoxyphenyl) heptanoate 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-heptanoyloxy-3-methoxyphenyl) heptanoate is sourced from PubChem (CID 90024942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).