2,3-bis(4-methylpentan-2-yloxy)butanedioic acid

C16H30O6 — CID 18506290

IUPAC2,3-bis(4-methylpentan-2-yloxy)butanedioic acid
SMILESCC(C)CC(C)OC(C(=O)O)C(OC(C)CC(C)C)C(=O)O
InChIInChI=1S/C16H30O6/c1-9(2)7-11(5)21-13(15(17)18)14(16(19)20)22-12(6)8-10(3)4/h9-14H,7-8H2,1-6H3,(H,17,18)(H,19,20)
InChIKeyHUINMVLUPDKSSM-UHFFFAOYSA-N
MW318.41 g/mol
LogP2.80
Rot. Bonds11

About 2,3-bis(4-methylpentan-2-yloxy)butanedioic acid

2,3-bis(4-methylpentan-2-yloxy)butanedioic acid (PubChem CID 18506290) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2,3-bis(4-methylpentan-2-yloxy)butanedioic acid.

Molecular Properties

Compound Name2,3-bis(4-methylpentan-2-yloxy)butanedioic acid
PubChem CID18506290
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Name2,3-bis(4-methylpentan-2-yloxy)butanedioic acid
SMILESCC(C)CC(C)OC(C(=O)O)C(OC(C)CC(C)C)C(=O)O
InChIInChI=1S/C16H30O6/c1-9(2)7-11(5)21-13(15(17)18)14(16(19)20)22-12(6)8-10(3)4/h9-14H,7-8H2,1-6H3,(H,17,18)(H,19,20)
InChIKeyHUINMVLUPDKSSM-UHFFFAOYSA-N
XLogP2.80
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-di(butan-2-yloxy)butanedioic acid
CID 87883512
(4S)-2-methyl-4-propan-2-yloxypentane
CID 155647514
[(2S)-4-methylpentan-2-yl] carbonochloridate
CID 92951159
alumane;4-methyl-2-(2-methylpropyl)pentanoic acid
CID 173457515
(2S)-2-methoxy-4-methylpentanoic acid
CID 89093087
2,2-dimethyl-3-(4-methylpentan-2-yloxy)propanoic acid
CID 79622869
(2S)-2-(dibromoamino)-4-methylpentanoic acid
CID 57045725
Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1)
CID 156593906
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
acetaldehyde;(2R)-2-amino-4-methylpentanoic acid
CID 155104074
(2R)-2-acetyloxy-4-methylpentanoic acid
CID 71346795
4-methylpentan-2-yloxymethanethioic S-acid
CID 56984690

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-methylpentan-2-yloxy)butanedioic acid?
The IUPAC name of 2,3-bis(4-methylpentan-2-yloxy)butanedioic acid (CID 18506290) is 2,3-bis(4-methylpentan-2-yloxy)butanedioic acid.
What is the SMILES notation for 2,3-bis(4-methylpentan-2-yloxy)butanedioic acid?
The canonical SMILES for 2,3-bis(4-methylpentan-2-yloxy)butanedioic acid is CC(C)CC(C)OC(C(=O)O)C(OC(C)CC(C)C)C(=O)O.
What is the InChIKey of 2,3-bis(4-methylpentan-2-yloxy)butanedioic acid?
The InChIKey is HUINMVLUPDKSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O6/c1-9(2)7-11(5)21-13(15(17)18)14(16(19)20)22-12(6)8-10(3)4/h9-14H,7-8H2,1-6H3,(H,17,18)(H,19,20).
What are the key properties of 2,3-bis(4-methylpentan-2-yloxy)butanedioic acid?
2,3-bis(4-methylpentan-2-yloxy)butanedioic acid has a molecular weight of 318.41 g/mol, XLogP of 2.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-methylpentan-2-yloxy)butanedioic acid is sourced from PubChem (CID 18506290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).