4-(4-carboxy-2-ethyl-2-methoxycarbonylpentoxy)carbonyl-4-(hydroxymethyl)-2-methylhexanoic acid;bis(4-(hydroxymethyl)-4-methoxycarbonyl-2-methylhexanoic acid)

C39H68O19 — CID 90858766

IUPAC4-(4-carboxy-2-ethyl-2-methoxycarbonylpentoxy)carbonyl-4-(hydroxymethyl)-2-methylhexanoic acid;bis(4-(hydroxymethyl)-4-methoxycarbonyl-2-methylhexanoic acid)
SMILESCCC(CO)(CC(C)C(=O)O)C(=O)OC.CCC(CO)(CC(C)C(=O)O)C(=O)OC.CCC(COC(=O)C(CC)(CO)CC(C)C(=O)O)(CC(C)C(=O)O)C(=O)OC
InChIInChI=1S/C19H32O9.2C10H18O5/c1-6-18(10-20,8-12(3)14(21)22)17(26)28-11-19(7-2,16(25)27-5)9-13(4)15(23)24;2*1-4-10(6-11,9(14)15-3)5-7(2)8(12)13/h12-13,20H,6-11H2,1-5H3,(H,21,22)(H,23,24);2*7,11H,4-6H2,1-3H3,(H,12,13)
InChIKeyRYHRDOKKFBORME-UHFFFAOYSA-N
MW840.95 g/mol
LogP3.03
Rot. Bonds25

About 4-(4-carboxy-2-ethyl-2-methoxycarbonylpentoxy)carbonyl-4-(hydroxymethyl)-2-methylhexanoic acid;bis(4-(hydroxymethyl)-4-methoxycarbonyl-2-methylhexanoic acid)

4-(4-carboxy-2-ethyl-2-methoxycarbonylpentoxy)carbonyl-4-(hydroxymethyl)-2-methylhexanoic acid;bis(4-(hydroxymethyl)-4-methoxycarbonyl-2-methylhexanoic acid) (PubChem CID 90858766) has the molecular formula C39H68O19 and a molecular weight of 840.95 g/mol. Its IUPAC name is 4-(4-carboxy-2-ethyl-2-methoxycarbonylpentoxy)carbonyl-4-(hydroxymethyl)-2-methylhexanoic acid;bis(4-(hydroxymethyl)-4-methoxycarbonyl-2-methylhexanoic acid).

Molecular Properties

Compound Name4-(4-carboxy-2-ethyl-2-methoxycarbonylpentoxy)carbonyl-4-(hydroxymethyl)-2-methylhexanoic acid;bis(4-(hydroxymethyl)-4-methoxycarbonyl-2-methylhexanoic acid)
PubChem CID90858766
Molecular FormulaC39H68O19
Molecular Weight840.95 g/mol
Exact Mass840.44
IUPAC Name4-(4-carboxy-2-ethyl-2-methoxycarbonylpentoxy)carbonyl-4-(hydroxymethyl)-2-methylhexanoic acid;bis(4-(hydroxymethyl)-4-methoxycarbonyl-2-methylhexanoic acid)
SMILESCCC(CO)(CC(C)C(=O)O)C(=O)OC.CCC(CO)(CC(C)C(=O)O)C(=O)OC.CCC(COC(=O)C(CC)(CO)CC(C)C(=O)O)(CC(C)C(=O)O)C(=O)OC
InChIInChI=1S/C19H32O9.2C10H18O5/c1-6-18(10-20,8-12(3)14(21)22)17(26)28-11-19(7-2,16(25)27-5)9-13(4)15(23)24;2*1-4-10(6-11,9(14)15-3)5-7(2)8(12)13/h12-13,20H,6-11H2,1-5H3,(H,21,22)(H,23,24);2*7,11H,4-6H2,1-3H3,(H,12,13)
InChIKeyRYHRDOKKFBORME-UHFFFAOYSA-N
XLogP3.03
TPSA315.09 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.95
LogP ≤ 53.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-(4-carboxy-2-ethyl-2-methoxycarbonylpentoxy)carbonyl-4-(hydroxymethyl)-2-methylhexanoic acid;bis(4-(hydroxymethyl)-4-methoxycarbonyl-2-methylhexanoic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxy-2-ethyl-2-methoxycarbonylpentoxy)carbonyl-4-(hydroxymethyl)-2-methylhexanoic acid;bis(4-(hydroxymethyl)-4-methoxycarbonyl-2-methylhexanoic acid)?
The IUPAC name of 4-(4-carboxy-2-ethyl-2-methoxycarbonylpentoxy)carbonyl-4-(hydroxymethyl)-2-methylhexanoic acid;bis(4-(hydroxymethyl)-4-methoxycarbonyl-2-methylhexanoic acid) (CID 90858766) is 4-(4-carboxy-2-ethyl-2-methoxycarbonylpentoxy)carbonyl-4-(hydroxymethyl)-2-methylhexanoic acid;bis(4-(hydroxymethyl)-4-methoxycarbonyl-2-methylhexanoic acid).
What is the SMILES notation for 4-(4-carboxy-2-ethyl-2-methoxycarbonylpentoxy)carbonyl-4-(hydroxymethyl)-2-methylhexanoic acid;bis(4-(hydroxymethyl)-4-methoxycarbonyl-2-methylhexanoic acid)?
The canonical SMILES for 4-(4-carboxy-2-ethyl-2-methoxycarbonylpentoxy)carbonyl-4-(hydroxymethyl)-2-methylhexanoic acid;bis(4-(hydroxymethyl)-4-methoxycarbonyl-2-methylhexanoic acid) is CCC(CO)(CC(C)C(=O)O)C(=O)OC.CCC(CO)(CC(C)C(=O)O)C(=O)OC.CCC(COC(=O)C(CC)(CO)CC(C)C(=O)O)(CC(C)C(=O)O)C(=O)OC.
What is the InChIKey of 4-(4-carboxy-2-ethyl-2-methoxycarbonylpentoxy)carbonyl-4-(hydroxymethyl)-2-methylhexanoic acid;bis(4-(hydroxymethyl)-4-methoxycarbonyl-2-methylhexanoic acid)?
The InChIKey is RYHRDOKKFBORME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O9.2C10H18O5/c1-6-18(10-20,8-12(3)14(21)22)17(26)28-11-19(7-2,16(25)27-5)9-13(4)15(23)24;2*1-4-10(6-11,9(14)15-3)5-7(2)8(12)13/h12-13,20H,6-11H2,1-5H3,(H,21,22)(H,23,24);2*7,11H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 4-(4-carboxy-2-ethyl-2-methoxycarbonylpentoxy)carbonyl-4-(hydroxymethyl)-2-methylhexanoic acid;bis(4-(hydroxymethyl)-4-methoxycarbonyl-2-methylhexanoic acid)?
4-(4-carboxy-2-ethyl-2-methoxycarbonylpentoxy)carbonyl-4-(hydroxymethyl)-2-methylhexanoic acid;bis(4-(hydroxymethyl)-4-methoxycarbonyl-2-methylhexanoic acid) has a molecular weight of 840.95 g/mol, XLogP of 3.03, 25 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxy-2-ethyl-2-methoxycarbonylpentoxy)carbonyl-4-(hydroxymethyl)-2-methylhexanoic acid;bis(4-(hydroxymethyl)-4-methoxycarbonyl-2-methylhexanoic acid) is sourced from PubChem (CID 90858766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).