10-oxo-2,2-di(pentan-3-yloxy)nonadecanedioic acid

C29H54O7 — CID 175577542

IUPAC10-oxo-2,2-di(pentan-3-yloxy)nonadecanedioic acid
SMILESCCC(CC)OC(CCCCCCCC(=O)CCCCCCCCC(=O)O)(OC(CC)CC)C(=O)O
InChIInChI=1S/C29H54O7/c1-5-25(6-2)35-29(28(33)34,36-26(7-3)8-4)23-19-15-11-13-17-21-24(30)20-16-12-9-10-14-18-22-27(31)32/h25-26H,5-23H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyLQHPNWVTGQSMRO-UHFFFAOYSA-N
MW514.74 g/mol
LogP7.68
Rot. Bonds26

About 10-oxo-2,2-di(pentan-3-yloxy)nonadecanedioic acid

10-oxo-2,2-di(pentan-3-yloxy)nonadecanedioic acid (PubChem CID 175577542) has the molecular formula C29H54O7 and a molecular weight of 514.74 g/mol. Its IUPAC name is 10-oxo-2,2-di(pentan-3-yloxy)nonadecanedioic acid.

Molecular Properties

Compound Name10-oxo-2,2-di(pentan-3-yloxy)nonadecanedioic acid
PubChem CID175577542
Molecular FormulaC29H54O7
Molecular Weight514.74 g/mol
Exact Mass514.39
IUPAC Name10-oxo-2,2-di(pentan-3-yloxy)nonadecanedioic acid
SMILESCCC(CC)OC(CCCCCCCC(=O)CCCCCCCCC(=O)O)(OC(CC)CC)C(=O)O
InChIInChI=1S/C29H54O7/c1-5-25(6-2)35-29(28(33)34,36-26(7-3)8-4)23-19-15-11-13-17-21-24(30)20-16-12-9-10-14-18-22-27(31)32/h25-26H,5-23H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyLQHPNWVTGQSMRO-UHFFFAOYSA-N
XLogP7.68
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(tert-butylperoxy)nonanedioic acid
CID 19003866
2,2-di(pentan-3-yl)nonanedioic acid
CID 87682072
7-oxopentadecanoic acid
CID 14454467
2,2-bis(2-ethylbutyl)dodecanedioic acid
CID 87567493
2,2-diacetylhexadecanedioic acid
CID 141134665
9-oxoundecanoic acid
CID 5282986
6-oxononanoic acid
CID 5282981
16-aminooxyoctadecanoic acid
CID 100989936
8-methyl-2,2-di(propan-2-yloxy)nonanoic acid
CID 151292134
2-(2-ethylbutyl)-2-methyldodecanedioic acid
CID 87569897
2,2-dimethylicosanedioic acid
CID 87760954
2,2-dimethyloctanedioic acid
CID 21225473

Frequently Asked Questions

What is the IUPAC name of 10-oxo-2,2-di(pentan-3-yloxy)nonadecanedioic acid?
The IUPAC name of 10-oxo-2,2-di(pentan-3-yloxy)nonadecanedioic acid (CID 175577542) is 10-oxo-2,2-di(pentan-3-yloxy)nonadecanedioic acid.
What is the SMILES notation for 10-oxo-2,2-di(pentan-3-yloxy)nonadecanedioic acid?
The canonical SMILES for 10-oxo-2,2-di(pentan-3-yloxy)nonadecanedioic acid is CCC(CC)OC(CCCCCCCC(=O)CCCCCCCCC(=O)O)(OC(CC)CC)C(=O)O.
What is the InChIKey of 10-oxo-2,2-di(pentan-3-yloxy)nonadecanedioic acid?
The InChIKey is LQHPNWVTGQSMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O7/c1-5-25(6-2)35-29(28(33)34,36-26(7-3)8-4)23-19-15-11-13-17-21-24(30)20-16-12-9-10-14-18-22-27(31)32/h25-26H,5-23H2,1-4H3,(H,31,32)(H,33,34).
What are the key properties of 10-oxo-2,2-di(pentan-3-yloxy)nonadecanedioic acid?
10-oxo-2,2-di(pentan-3-yloxy)nonadecanedioic acid has a molecular weight of 514.74 g/mol, XLogP of 7.68, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-oxo-2,2-di(pentan-3-yloxy)nonadecanedioic acid is sourced from PubChem (CID 175577542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).