6-bromohexyl 6,6-bis(hept-3-ynoxy)hexanoate

C26H43BrO4 — CID 164552216

IUPAC6-bromohexyl 6,6-bis(hept-3-ynoxy)hexanoate
SMILESCCCC#CCCOC(CCCCC(=O)OCCCCCCBr)OCCC#CCCC
InChIInChI=1S/C26H43BrO4/c1-3-5-7-10-17-23-30-26(31-24-18-11-8-6-4-2)20-14-13-19-25(28)29-22-16-12-9-15-21-27/h26H,3-6,9,12-24H2,1-2H3
InChIKeyRPNODKGOCLUIIB-UHFFFAOYSA-N
MW499.53 g/mol
LogP6.79
Rot. Bonds19

About 6-bromohexyl 6,6-bis(hept-3-ynoxy)hexanoate

6-bromohexyl 6,6-bis(hept-3-ynoxy)hexanoate (PubChem CID 164552216) has the molecular formula C26H43BrO4 and a molecular weight of 499.53 g/mol. Its IUPAC name is 6-bromohexyl 6,6-bis(hept-3-ynoxy)hexanoate.

Molecular Properties

Compound Name6-bromohexyl 6,6-bis(hept-3-ynoxy)hexanoate
PubChem CID164552216
Molecular FormulaC26H43BrO4
Molecular Weight499.53 g/mol
Exact Mass498.23
IUPAC Name6-bromohexyl 6,6-bis(hept-3-ynoxy)hexanoate
SMILESCCCC#CCCOC(CCCCC(=O)OCCCCCCBr)OCCC#CCCC
InChIInChI=1S/C26H43BrO4/c1-3-5-7-10-17-23-30-26(31-24-18-11-8-6-4-2)20-14-13-19-25(28)29-22-16-12-9-15-21-27/h26H,3-6,9,12-24H2,1-2H3
InChIKeyRPNODKGOCLUIIB-UHFFFAOYSA-N
XLogP6.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 56.79
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

octyl 6,6-dioctoxyhexanoate
CID 118168748
6-bromohexyl 6,6-bis[(Z)-non-3-enoxy]hexanoate
CID 164552313
butyl 7,7-dibutoxyheptanoate
CID 545414
non-3-ynyl 8-bromooctanoate
CID 164551867
6-bromohexyl 6,6-bis[(E)-oct-2-enoxy]hexanoate
CID 164552461
nonyl 7-bromoheptanoate
CID 167312747
7-bromoheptyl dodecanoate
CID 167312758
9-bromononyl octanoate
CID 170743021
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
4-[4-[6-[(E)-hex-2-enoxy]-6-oct-3-ynoxyhexanoyl]oxybutyl-(2-hydroxyethyl)amino]butyl 6,6-bis(oct-3-ynoxy)hexanoate
CID 164552762
undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate
CID 177101335
6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552232

Frequently Asked Questions

What is the IUPAC name of 6-bromohexyl 6,6-bis(hept-3-ynoxy)hexanoate?
The IUPAC name of 6-bromohexyl 6,6-bis(hept-3-ynoxy)hexanoate (CID 164552216) is 6-bromohexyl 6,6-bis(hept-3-ynoxy)hexanoate.
What is the SMILES notation for 6-bromohexyl 6,6-bis(hept-3-ynoxy)hexanoate?
The canonical SMILES for 6-bromohexyl 6,6-bis(hept-3-ynoxy)hexanoate is CCCC#CCCOC(CCCCC(=O)OCCCCCCBr)OCCC#CCCC.
What is the InChIKey of 6-bromohexyl 6,6-bis(hept-3-ynoxy)hexanoate?
The InChIKey is RPNODKGOCLUIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43BrO4/c1-3-5-7-10-17-23-30-26(31-24-18-11-8-6-4-2)20-14-13-19-25(28)29-22-16-12-9-15-21-27/h26H,3-6,9,12-24H2,1-2H3.
What are the key properties of 6-bromohexyl 6,6-bis(hept-3-ynoxy)hexanoate?
6-bromohexyl 6,6-bis(hept-3-ynoxy)hexanoate has a molecular weight of 499.53 g/mol, XLogP of 6.79, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohexyl 6,6-bis(hept-3-ynoxy)hexanoate is sourced from PubChem (CID 164552216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).