(4-bromo-2-heptanoyloxyphenyl) heptanoate

C20H29BrO4 — CID 90031668

IUPAC(4-bromo-2-heptanoyloxyphenyl) heptanoate
SMILESCCCCCCC(=O)Oc1ccc(Br)cc1OC(=O)CCCCCC
InChIInChI=1S/C20H29BrO4/c1-3-5-7-9-11-19(22)24-17-14-13-16(21)15-18(17)25-20(23)12-10-8-6-4-2/h13-15H,3-12H2,1-2H3
InChIKeyVGHDHEBBWOREHD-UHFFFAOYSA-N
MW413.35 g/mol
LogP6.20
Rot. Bonds12

About (4-bromo-2-heptanoyloxyphenyl) heptanoate

(4-bromo-2-heptanoyloxyphenyl) heptanoate (PubChem CID 90031668) has the molecular formula C20H29BrO4 and a molecular weight of 413.35 g/mol. Its IUPAC name is (4-bromo-2-heptanoyloxyphenyl) heptanoate.

Molecular Properties

Compound Name(4-bromo-2-heptanoyloxyphenyl) heptanoate
PubChem CID90031668
Molecular FormulaC20H29BrO4
Molecular Weight413.35 g/mol
Exact Mass412.12
IUPAC Name(4-bromo-2-heptanoyloxyphenyl) heptanoate
SMILESCCCCCCC(=O)Oc1ccc(Br)cc1OC(=O)CCCCCC
InChIInChI=1S/C20H29BrO4/c1-3-5-7-9-11-19(22)24-17-14-13-16(21)15-18(17)25-20(23)12-10-8-6-4-2/h13-15H,3-12H2,1-2H3
InChIKeyVGHDHEBBWOREHD-UHFFFAOYSA-N
XLogP6.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.35
LogP ≤ 56.20
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

(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(4-iodo-2-nonanoyloxyphenyl) nonanoate
CID 140675688
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
(2-decanoyloxy-4-decoxyphenyl) decanoate
CID 140675721
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-heptanoyloxyphenyl) heptanoate?
The IUPAC name of (4-bromo-2-heptanoyloxyphenyl) heptanoate (CID 90031668) is (4-bromo-2-heptanoyloxyphenyl) heptanoate.
What is the SMILES notation for (4-bromo-2-heptanoyloxyphenyl) heptanoate?
The canonical SMILES for (4-bromo-2-heptanoyloxyphenyl) heptanoate is CCCCCCC(=O)Oc1ccc(Br)cc1OC(=O)CCCCCC.
What is the InChIKey of (4-bromo-2-heptanoyloxyphenyl) heptanoate?
The InChIKey is VGHDHEBBWOREHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrO4/c1-3-5-7-9-11-19(22)24-17-14-13-16(21)15-18(17)25-20(23)12-10-8-6-4-2/h13-15H,3-12H2,1-2H3.
What are the key properties of (4-bromo-2-heptanoyloxyphenyl) heptanoate?
(4-bromo-2-heptanoyloxyphenyl) heptanoate has a molecular weight of 413.35 g/mol, XLogP of 6.20, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-heptanoyloxyphenyl) heptanoate is sourced from PubChem (CID 90031668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).