2,3-bis(2-ethylhexyl)-2-propan-2-ylheptadecanedioic acid

C36H70O4 — CID 87116772

IUPAC2,3-bis(2-ethylhexyl)-2-propan-2-ylheptadecanedioic acid
SMILESCCCCC(CC)CC(CCCCCCCCCCCCCC(=O)O)C(CC(CC)CCCC)(C(=O)O)C(C)C
InChIInChI=1S/C36H70O4/c1-7-11-24-31(9-3)28-33(36(30(5)6,35(39)40)29-32(10-4)25-12-8-2)26-22-20-18-16-14-13-15-17-19-21-23-27-34(37)38/h30-33H,7-29H2,1-6H3,(H,37,38)(H,39,40)
InChIKeyFELTUNGVFCYPIV-UHFFFAOYSA-N
MW566.95 g/mol
LogP11.70
Rot. Bonds29

About 2,3-bis(2-ethylhexyl)-2-propan-2-ylheptadecanedioic acid

2,3-bis(2-ethylhexyl)-2-propan-2-ylheptadecanedioic acid (PubChem CID 87116772) has the molecular formula C36H70O4 and a molecular weight of 566.95 g/mol. Its IUPAC name is 2,3-bis(2-ethylhexyl)-2-propan-2-ylheptadecanedioic acid.

Molecular Properties

Compound Name2,3-bis(2-ethylhexyl)-2-propan-2-ylheptadecanedioic acid
PubChem CID87116772
Molecular FormulaC36H70O4
Molecular Weight566.95 g/mol
Exact Mass566.53
IUPAC Name2,3-bis(2-ethylhexyl)-2-propan-2-ylheptadecanedioic acid
SMILESCCCCC(CC)CC(CCCCCCCCCCCCCC(=O)O)C(CC(CC)CCCC)(C(=O)O)C(C)C
InChIInChI=1S/C36H70O4/c1-7-11-24-31(9-3)28-33(36(30(5)6,35(39)40)29-32(10-4)25-12-8-2)26-22-20-18-16-14-13-15-17-19-21-23-27-34(37)38/h30-33H,7-29H2,1-6H3,(H,37,38)(H,39,40)
InChIKeyFELTUNGVFCYPIV-UHFFFAOYSA-N
XLogP11.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.95
LogP ≤ 511.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5,9-diethyl-7-methyltridecan-7-yl)hexadecanedioic acid
CID 87116485
2-(5,9-diethyltridecan-7-yl)tetradecanedioic acid
CID 87116284
2,2-bis(2-ethylhexyl)icosanedioic acid
CID 87117283
9-ethyloctadecanoic acid
CID 11045212
7-ethyldodecanoic acid
CID 5282689
2,2,3-tris(2-ethylhexyl)pentanedioic acid
CID 87841411
3-(5,9-diethyltridecan-7-yl)nonadecanedioic acid
CID 87117894
decanedioic acid;bis(2-ethylhexan-1-ol)
CID 161114783
2-heptyl-2,3-di(propan-2-yl)nonanedioic acid
CID 87579641
5,5-bis(2-ethylhexyl)nonanedioic acid
CID 141156273
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-ethylhexyl)-2-propan-2-ylheptadecanedioic acid?
The IUPAC name of 2,3-bis(2-ethylhexyl)-2-propan-2-ylheptadecanedioic acid (CID 87116772) is 2,3-bis(2-ethylhexyl)-2-propan-2-ylheptadecanedioic acid.
What is the SMILES notation for 2,3-bis(2-ethylhexyl)-2-propan-2-ylheptadecanedioic acid?
The canonical SMILES for 2,3-bis(2-ethylhexyl)-2-propan-2-ylheptadecanedioic acid is CCCCC(CC)CC(CCCCCCCCCCCCCC(=O)O)C(CC(CC)CCCC)(C(=O)O)C(C)C.
What is the InChIKey of 2,3-bis(2-ethylhexyl)-2-propan-2-ylheptadecanedioic acid?
The InChIKey is FELTUNGVFCYPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O4/c1-7-11-24-31(9-3)28-33(36(30(5)6,35(39)40)29-32(10-4)25-12-8-2)26-22-20-18-16-14-13-15-17-19-21-23-27-34(37)38/h30-33H,7-29H2,1-6H3,(H,37,38)(H,39,40).
What are the key properties of 2,3-bis(2-ethylhexyl)-2-propan-2-ylheptadecanedioic acid?
2,3-bis(2-ethylhexyl)-2-propan-2-ylheptadecanedioic acid has a molecular weight of 566.95 g/mol, XLogP of 11.70, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-ethylhexyl)-2-propan-2-ylheptadecanedioic acid is sourced from PubChem (CID 87116772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).