6,6-diethoxyhexanoic acid;indigane

C10H23InO4 — CID 175089271

IUPAC6,6-diethoxyhexanoic acid;indigane
SMILESCCOC(CCCCC(=O)O)OCC.[InH3]
InChIInChI=1S/C10H20O4.In.3H/c1-3-13-10(14-4-2)8-6-5-7-9(11)12;;;;/h10H,3-8H2,1-2H3,(H,11,12);;;;
InChIKeyKTNFHGMUUMHHMU-UHFFFAOYSA-N
MW322.11 g/mol
LogP0.85
Rot. Bonds9

About 6,6-diethoxyhexanoic acid;indigane

6,6-diethoxyhexanoic acid;indigane (PubChem CID 175089271) has the molecular formula C10H23InO4 and a molecular weight of 322.11 g/mol. Its IUPAC name is 6,6-diethoxyhexanoic acid;indigane.

Molecular Properties

Compound Name6,6-diethoxyhexanoic acid;indigane
PubChem CID175089271
Molecular FormulaC10H23InO4
Molecular Weight322.11 g/mol
Exact Mass322.06
IUPAC Name6,6-diethoxyhexanoic acid;indigane
SMILESCCOC(CCCCC(=O)O)OCC.[InH3]
InChIInChI=1S/C10H20O4.In.3H/c1-3-13-10(14-4-2)8-6-5-7-9(11)12;;;;/h10H,3-8H2,1-2H3,(H,11,12);;;;
InChIKeyKTNFHGMUUMHHMU-UHFFFAOYSA-N
XLogP0.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.11
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(10,10-diethoxydecyl)butanedioic acid
CID 175433679
6,6-diethoxy-1-phenylhexan-1-one
CID 141451964
6,6-bis(2-ethylhexoxy)hexanoic acid
CID 174259034
6,6-bis[(E)-hex-2-enoxy]hexanoic acid
CID 164552760
6,6-bis[(E)-oct-2-enoxy]hexanoic acid
CID 164552755
18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid
CID 86116026
4-(12,12-diethoxydodecanoyloxy)-4-oxo-3-sulfobutanoic acid
CID 154099597
(6S)-6-aminoheptanoic acid
CID 54134193
2-[(Z)-1-ethoxyoctadec-9-enoxy]acetic acid
CID 175306189
5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid
CID 141248438
5-ethyldecanedioic acid
CID 54495296
10-aminoundecanoic acid
CID 3771397

Frequently Asked Questions

What is the IUPAC name of 6,6-diethoxyhexanoic acid;indigane?
The IUPAC name of 6,6-diethoxyhexanoic acid;indigane (CID 175089271) is 6,6-diethoxyhexanoic acid;indigane.
What is the SMILES notation for 6,6-diethoxyhexanoic acid;indigane?
The canonical SMILES for 6,6-diethoxyhexanoic acid;indigane is CCOC(CCCCC(=O)O)OCC.[InH3].
What is the InChIKey of 6,6-diethoxyhexanoic acid;indigane?
The InChIKey is KTNFHGMUUMHHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4.In.3H/c1-3-13-10(14-4-2)8-6-5-7-9(11)12;;;;/h10H,3-8H2,1-2H3,(H,11,12);;;;.
What are the key properties of 6,6-diethoxyhexanoic acid;indigane?
6,6-diethoxyhexanoic acid;indigane has a molecular weight of 322.11 g/mol, XLogP of 0.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethoxyhexanoic acid;indigane is sourced from PubChem (CID 175089271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).