4-(2-carboxylatoethyl)-4-propan-2-ylheptanedioate

C13H19O6-3 — CID 153312676

IUPAC4-(2-carboxylatoethyl)-4-propan-2-ylheptanedioate
SMILESCC(C)C(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-]
InChIInChI=1S/C13H22O6/c1-9(2)13(6-3-10(14)15,7-4-11(16)17)8-5-12(18)19/h9H,3-8H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/p-3
InChIKeyMLDCDPUBCAOMRV-UHFFFAOYSA-K
MW271.29 g/mol
LogP-1.78
Rot. Bonds10

About 4-(2-carboxylatoethyl)-4-propan-2-ylheptanedioate

4-(2-carboxylatoethyl)-4-propan-2-ylheptanedioate (PubChem CID 153312676) has the molecular formula C13H19O6-3 and a molecular weight of 271.29 g/mol. Its IUPAC name is 4-(2-carboxylatoethyl)-4-propan-2-ylheptanedioate.

Molecular Properties

Compound Name4-(2-carboxylatoethyl)-4-propan-2-ylheptanedioate
PubChem CID153312676
Molecular FormulaC13H19O6-3
Molecular Weight271.29 g/mol
Exact Mass271.12
IUPAC Name4-(2-carboxylatoethyl)-4-propan-2-ylheptanedioate
SMILESCC(C)C(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-]
InChIInChI=1S/C13H22O6/c1-9(2)13(6-3-10(14)15,7-4-11(16)17)8-5-12(18)19/h9H,3-8H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/p-3
InChIKeyMLDCDPUBCAOMRV-UHFFFAOYSA-K
XLogP-1.78
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 5-1.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

potassium 4-hydroxy-4-methylpentanoate
CID 75421081
2,2-di(propan-2-yl)nonanedioate
CID 18794999
4,4-dimethylpentanoate;manganese(2+);6-methylheptanoate
CID 23469993
magnesium bis(4,4,4-trichlorobutanoate)
CID 140531425
copper(1+);4-methylpentanoate
CID 159345928
disodium;butanedioate;methanol
CID 160588999
calcium bis(16-methylheptadecanoate)
CID 6453880
dipotassium;butanedioate;2-hydroxypropanoic acid
CID 173292771
4-bromopentanoate
CID 19430630
calcium bis(3-methylbutanoate)
CID 6453767
bis(butanedioate);osmium(4+)
CID 159559487
4,4-difluoro-5-hydroxypentanoate
CID 154359726

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxylatoethyl)-4-propan-2-ylheptanedioate?
The IUPAC name of 4-(2-carboxylatoethyl)-4-propan-2-ylheptanedioate (CID 153312676) is 4-(2-carboxylatoethyl)-4-propan-2-ylheptanedioate.
What is the SMILES notation for 4-(2-carboxylatoethyl)-4-propan-2-ylheptanedioate?
The canonical SMILES for 4-(2-carboxylatoethyl)-4-propan-2-ylheptanedioate is CC(C)C(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-].
What is the InChIKey of 4-(2-carboxylatoethyl)-4-propan-2-ylheptanedioate?
The InChIKey is MLDCDPUBCAOMRV-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H22O6/c1-9(2)13(6-3-10(14)15,7-4-11(16)17)8-5-12(18)19/h9H,3-8H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/p-3.
What are the key properties of 4-(2-carboxylatoethyl)-4-propan-2-ylheptanedioate?
4-(2-carboxylatoethyl)-4-propan-2-ylheptanedioate has a molecular weight of 271.29 g/mol, XLogP of -1.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxylatoethyl)-4-propan-2-ylheptanedioate is sourced from PubChem (CID 153312676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).