2,2-bis(2-butan-2-yloxyethyl)hexanedioic acid

C18H34O6 — CID 87137788

IUPAC2,2-bis(2-butan-2-yloxyethyl)hexanedioic acid
SMILESCCC(C)OCCC(CCCC(=O)O)(CCOC(C)CC)C(=O)O
InChIInChI=1S/C18H34O6/c1-5-14(3)23-12-10-18(17(21)22,9-7-8-16(19)20)11-13-24-15(4)6-2/h14-15H,5-13H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyJGTFUPVHSXRMDW-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.72
Rot. Bonds15

About 2,2-bis(2-butan-2-yloxyethyl)hexanedioic acid

2,2-bis(2-butan-2-yloxyethyl)hexanedioic acid (PubChem CID 87137788) has the molecular formula C18H34O6 and a molecular weight of 346.46 g/mol. Its IUPAC name is 2,2-bis(2-butan-2-yloxyethyl)hexanedioic acid.

Molecular Properties

Compound Name2,2-bis(2-butan-2-yloxyethyl)hexanedioic acid
PubChem CID87137788
Molecular FormulaC18H34O6
Molecular Weight346.46 g/mol
Exact Mass346.24
IUPAC Name2,2-bis(2-butan-2-yloxyethyl)hexanedioic acid
SMILESCCC(C)OCCC(CCCC(=O)O)(CCOC(C)CC)C(=O)O
InChIInChI=1S/C18H34O6/c1-5-14(3)23-12-10-18(17(21)22,9-7-8-16(19)20)11-13-24-15(4)6-2/h14-15H,5-13H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyJGTFUPVHSXRMDW-UHFFFAOYSA-N
XLogP3.72
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-bis[2-(2-butoxypropoxy)propyl]hexanedioic acid
CID 89077663
2,2-dipentylhexanedioic acid
CID 87342784
3-(2-butan-2-yloxyethoxy)propanoic acid
CID 59266758
2,2-bis(10-methylundecyl)hexanedioic acid
CID 88541306
2,2-bis(6-methylheptyl)hexanedioic acid
CID 18785345
2,2-bis(3-aminopropyl)hexanedioic acid
CID 88846821
4-[2-[2-[2-[(2R)-butan-2-yl]oxyethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 118136972
2-[(2R)-butan-2-yl]oxyacetic acid
CID 92979817
2,2-dioctylnonanedioic acid
CID 19037211
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-di(docosyl)nonanedioic acid
CID 88541334
2,2-didecylheptanedioic acid
CID 123371306

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-butan-2-yloxyethyl)hexanedioic acid?
The IUPAC name of 2,2-bis(2-butan-2-yloxyethyl)hexanedioic acid (CID 87137788) is 2,2-bis(2-butan-2-yloxyethyl)hexanedioic acid.
What is the SMILES notation for 2,2-bis(2-butan-2-yloxyethyl)hexanedioic acid?
The canonical SMILES for 2,2-bis(2-butan-2-yloxyethyl)hexanedioic acid is CCC(C)OCCC(CCCC(=O)O)(CCOC(C)CC)C(=O)O.
What is the InChIKey of 2,2-bis(2-butan-2-yloxyethyl)hexanedioic acid?
The InChIKey is JGTFUPVHSXRMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O6/c1-5-14(3)23-12-10-18(17(21)22,9-7-8-16(19)20)11-13-24-15(4)6-2/h14-15H,5-13H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 2,2-bis(2-butan-2-yloxyethyl)hexanedioic acid?
2,2-bis(2-butan-2-yloxyethyl)hexanedioic acid has a molecular weight of 346.46 g/mol, XLogP of 3.72, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-butan-2-yloxyethyl)hexanedioic acid is sourced from PubChem (CID 87137788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).