4-O-(7-bromoheptyl) 1-O-pentyl butanedioate

C16H29BrO4 — CID 91701512

IUPAC4-O-(7-bromoheptyl) 1-O-pentyl butanedioate
SMILESCCCCCOC(=O)CCC(=O)OCCCCCCCBr
InChIInChI=1S/C16H29BrO4/c1-2-3-8-13-20-15(18)10-11-16(19)21-14-9-6-4-5-7-12-17/h2-14H2,1H3
InChIKeyRICSTKIZGNZGGP-UHFFFAOYSA-N
MW365.31 g/mol
LogP4.39
Rot. Bonds14

About 4-O-(7-bromoheptyl) 1-O-pentyl butanedioate

4-O-(7-bromoheptyl) 1-O-pentyl butanedioate (PubChem CID 91701512) has the molecular formula C16H29BrO4 and a molecular weight of 365.31 g/mol. Its IUPAC name is 4-O-(7-bromoheptyl) 1-O-pentyl butanedioate.

Molecular Properties

Compound Name4-O-(7-bromoheptyl) 1-O-pentyl butanedioate
PubChem CID91701512
Molecular FormulaC16H29BrO4
Molecular Weight365.31 g/mol
Exact Mass364.12
IUPAC Name4-O-(7-bromoheptyl) 1-O-pentyl butanedioate
SMILESCCCCCOC(=O)CCC(=O)OCCCCCCCBr
InChIInChI=1S/C16H29BrO4/c1-2-3-8-13-20-15(18)10-11-16(19)21-14-9-6-4-5-7-12-17/h2-14H2,1H3
InChIKeyRICSTKIZGNZGGP-UHFFFAOYSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

nonyl 7-bromoheptanoate
CID 167312747
7-bromoheptyl dodecanoate
CID 167312758
9-bromononyl octanoate
CID 170743021
tridecyl 3-bromopropanoate
CID 164886492
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
nonyl pentanoate
CID 568602
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809

Frequently Asked Questions

What is the IUPAC name of 4-O-(7-bromoheptyl) 1-O-pentyl butanedioate?
The IUPAC name of 4-O-(7-bromoheptyl) 1-O-pentyl butanedioate (CID 91701512) is 4-O-(7-bromoheptyl) 1-O-pentyl butanedioate.
What is the SMILES notation for 4-O-(7-bromoheptyl) 1-O-pentyl butanedioate?
The canonical SMILES for 4-O-(7-bromoheptyl) 1-O-pentyl butanedioate is CCCCCOC(=O)CCC(=O)OCCCCCCCBr.
What is the InChIKey of 4-O-(7-bromoheptyl) 1-O-pentyl butanedioate?
The InChIKey is RICSTKIZGNZGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BrO4/c1-2-3-8-13-20-15(18)10-11-16(19)21-14-9-6-4-5-7-12-17/h2-14H2,1H3.
What are the key properties of 4-O-(7-bromoheptyl) 1-O-pentyl butanedioate?
4-O-(7-bromoheptyl) 1-O-pentyl butanedioate has a molecular weight of 365.31 g/mol, XLogP of 4.39, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(7-bromoheptyl) 1-O-pentyl butanedioate is sourced from PubChem (CID 91701512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).