7-methoxy-7-methyl-6-oxo-3-[2-(6-pentan-3-yloxyhexanoyloxy)ethyl]octanoic acid

C23H42O7 — CID 88553170

IUPAC7-methoxy-7-methyl-6-oxo-3-[2-(6-pentan-3-yloxyhexanoyloxy)ethyl]octanoic acid
SMILESCCC(CC)OCCCCCC(=O)OCCC(CCC(=O)C(C)(C)OC)CC(=O)O
InChIInChI=1S/C23H42O7/c1-6-19(7-2)29-15-10-8-9-11-22(27)30-16-14-18(17-21(25)26)12-13-20(24)23(3,4)28-5/h18-19H,6-17H2,1-5H3,(H,25,26)
InChIKeyUFJYPAMSTBXPKE-UHFFFAOYSA-N
MW430.58 g/mol
LogP4.55
Rot. Bonds19

About 7-methoxy-7-methyl-6-oxo-3-[2-(6-pentan-3-yloxyhexanoyloxy)ethyl]octanoic acid

7-methoxy-7-methyl-6-oxo-3-[2-(6-pentan-3-yloxyhexanoyloxy)ethyl]octanoic acid (PubChem CID 88553170) has the molecular formula C23H42O7 and a molecular weight of 430.58 g/mol. Its IUPAC name is 7-methoxy-7-methyl-6-oxo-3-[2-(6-pentan-3-yloxyhexanoyloxy)ethyl]octanoic acid.

Molecular Properties

Compound Name7-methoxy-7-methyl-6-oxo-3-[2-(6-pentan-3-yloxyhexanoyloxy)ethyl]octanoic acid
PubChem CID88553170
Molecular FormulaC23H42O7
Molecular Weight430.58 g/mol
Exact Mass430.29
IUPAC Name7-methoxy-7-methyl-6-oxo-3-[2-(6-pentan-3-yloxyhexanoyloxy)ethyl]octanoic acid
SMILESCCC(CC)OCCCCCC(=O)OCCC(CCC(=O)C(C)(C)OC)CC(=O)O
InChIInChI=1S/C23H42O7/c1-6-19(7-2)29-15-10-8-9-11-22(27)30-16-14-18(17-21(25)26)12-13-20(24)23(3,4)28-5/h18-19H,6-17H2,1-5H3,(H,25,26)
InChIKeyUFJYPAMSTBXPKE-UHFFFAOYSA-N
XLogP4.55
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-methoxy-7-methyl-6-oxo-3-[2-(6-pentan-3-yloxyhexanoyloxy)ethyl]octanoic acid with MolForge

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Related Compounds

deuterium monohydride;methane;4-[2-(5-methoxypentanoyloxy)ethyl]-6-oxoheptanoic acid
CID 158303130
10-ethoxy-3-ethyl-10-oxodecanoic acid
CID 89315767
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
bis(3-butylheptyl) hexanedioate
CID 170341681
6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(8-ethyldodecanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88882594
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
nonyl 8-[4,4-dimethyl-2-(8-nonoxy-8-oxooctoxy)pentoxy]octanoate
CID 169059593
[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate
CID 131754071
(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate
CID 131758543

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-7-methyl-6-oxo-3-[2-(6-pentan-3-yloxyhexanoyloxy)ethyl]octanoic acid?
The IUPAC name of 7-methoxy-7-methyl-6-oxo-3-[2-(6-pentan-3-yloxyhexanoyloxy)ethyl]octanoic acid (CID 88553170) is 7-methoxy-7-methyl-6-oxo-3-[2-(6-pentan-3-yloxyhexanoyloxy)ethyl]octanoic acid.
What is the SMILES notation for 7-methoxy-7-methyl-6-oxo-3-[2-(6-pentan-3-yloxyhexanoyloxy)ethyl]octanoic acid?
The canonical SMILES for 7-methoxy-7-methyl-6-oxo-3-[2-(6-pentan-3-yloxyhexanoyloxy)ethyl]octanoic acid is CCC(CC)OCCCCCC(=O)OCCC(CCC(=O)C(C)(C)OC)CC(=O)O.
What is the InChIKey of 7-methoxy-7-methyl-6-oxo-3-[2-(6-pentan-3-yloxyhexanoyloxy)ethyl]octanoic acid?
The InChIKey is UFJYPAMSTBXPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O7/c1-6-19(7-2)29-15-10-8-9-11-22(27)30-16-14-18(17-21(25)26)12-13-20(24)23(3,4)28-5/h18-19H,6-17H2,1-5H3,(H,25,26).
What are the key properties of 7-methoxy-7-methyl-6-oxo-3-[2-(6-pentan-3-yloxyhexanoyloxy)ethyl]octanoic acid?
7-methoxy-7-methyl-6-oxo-3-[2-(6-pentan-3-yloxyhexanoyloxy)ethyl]octanoic acid has a molecular weight of 430.58 g/mol, XLogP of 4.55, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-7-methyl-6-oxo-3-[2-(6-pentan-3-yloxyhexanoyloxy)ethyl]octanoic acid is sourced from PubChem (CID 88553170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).