2,2-bis(1-propanoyloxyethyl)heptanedioic acid

C17H28O8 — CID 87663447

IUPAC2,2-bis(1-propanoyloxyethyl)heptanedioic acid
SMILESCCC(=O)OC(C)C(CCCCC(=O)O)(C(=O)O)C(C)OC(=O)CC
InChIInChI=1S/C17H28O8/c1-5-14(20)24-11(3)17(16(22)23,10-8-7-9-13(18)19)12(4)25-15(21)6-2/h11-12H,5-10H2,1-4H3,(H,18,19)(H,22,23)
InChIKeyCTXVPKUWSOTBJS-UHFFFAOYSA-N
MW360.40 g/mol
LogP2.39
Rot. Bonds12

About 2,2-bis(1-propanoyloxyethyl)heptanedioic acid

2,2-bis(1-propanoyloxyethyl)heptanedioic acid (PubChem CID 87663447) has the molecular formula C17H28O8 and a molecular weight of 360.40 g/mol. Its IUPAC name is 2,2-bis(1-propanoyloxyethyl)heptanedioic acid.

Molecular Properties

Compound Name2,2-bis(1-propanoyloxyethyl)heptanedioic acid
PubChem CID87663447
Molecular FormulaC17H28O8
Molecular Weight360.40 g/mol
Exact Mass360.18
IUPAC Name2,2-bis(1-propanoyloxyethyl)heptanedioic acid
SMILESCCC(=O)OC(C)C(CCCCC(=O)O)(C(=O)O)C(C)OC(=O)CC
InChIInChI=1S/C17H28O8/c1-5-14(20)24-11(3)17(16(22)23,10-8-7-9-13(18)19)12(4)25-15(21)6-2/h11-12H,5-10H2,1-4H3,(H,18,19)(H,22,23)
InChIKeyCTXVPKUWSOTBJS-UHFFFAOYSA-N
XLogP2.39
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-di(pentan-3-yl)nonanedioic acid
CID 87682072
2,2-bis(1-phenylmethoxycarbonyloxyethyl)heptanedioic acid
CID 69025459
5-propanoyloxyheptanoic acid
CID 122451492
2,2-bis[1-(2-hexoxyethoxy)ethyl]hexanedioic acid
CID 87149204
2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid
CID 174919963
2-heptyl-2,3-di(propan-2-yl)nonanedioic acid
CID 87579641
2,2-bis[1-(diethylamino)ethyl]hexanedioic acid
CID 70544172
bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid
CID 135365156
[(2R)-1,1,1-trichloropropan-2-yl] propanoate
CID 6933249
8-dodecanoyloxy-8-oxooctanoic acid
CID 175147193
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
14,14-dihydroxyhexadecanoic acid
CID 146242114

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1-propanoyloxyethyl)heptanedioic acid?
The IUPAC name of 2,2-bis(1-propanoyloxyethyl)heptanedioic acid (CID 87663447) is 2,2-bis(1-propanoyloxyethyl)heptanedioic acid.
What is the SMILES notation for 2,2-bis(1-propanoyloxyethyl)heptanedioic acid?
The canonical SMILES for 2,2-bis(1-propanoyloxyethyl)heptanedioic acid is CCC(=O)OC(C)C(CCCCC(=O)O)(C(=O)O)C(C)OC(=O)CC.
What is the InChIKey of 2,2-bis(1-propanoyloxyethyl)heptanedioic acid?
The InChIKey is CTXVPKUWSOTBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O8/c1-5-14(20)24-11(3)17(16(22)23,10-8-7-9-13(18)19)12(4)25-15(21)6-2/h11-12H,5-10H2,1-4H3,(H,18,19)(H,22,23).
What are the key properties of 2,2-bis(1-propanoyloxyethyl)heptanedioic acid?
2,2-bis(1-propanoyloxyethyl)heptanedioic acid has a molecular weight of 360.40 g/mol, XLogP of 2.39, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(1-propanoyloxyethyl)heptanedioic acid is sourced from PubChem (CID 87663447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).