nonatriacontane-1,3,9,15,21,27,33,39-octacarboxylic acid

C47H80O16 — CID 10350766

IUPACnonatriacontane-1,3,9,15,21,27,33,39-octacarboxylic acid
SMILESO=C(O)CCCCCCC(CCCCCC(CCCCCC(CCCCCC(CCCCCC(CCCCCC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C47H80O16/c48-40(49)31-19-2-1-8-20-34(42(52)53)21-9-3-10-22-35(43(54)55)23-11-4-12-24-36(44(56)57)25-13-5-14-26-37(45(58)59)27-15-6-16-28-38(46(60)61)29-17-7-18-30-39(47(62)63)32-33-41(50)51/h34-39H,1-33H2,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)
InChIKeyQSSCQPRIBBBSOV-UHFFFAOYSA-N
MW901.14 g/mol
LogP10.23
Rot. Bonds46

About nonatriacontane-1,3,9,15,21,27,33,39-octacarboxylic acid

nonatriacontane-1,3,9,15,21,27,33,39-octacarboxylic acid (PubChem CID 10350766) has the molecular formula C47H80O16 and a molecular weight of 901.14 g/mol. Its IUPAC name is nonatriacontane-1,3,9,15,21,27,33,39-octacarboxylic acid.

Molecular Properties

Compound Namenonatriacontane-1,3,9,15,21,27,33,39-octacarboxylic acid
PubChem CID10350766
Molecular FormulaC47H80O16
Molecular Weight901.14 g/mol
Exact Mass900.54
IUPAC Namenonatriacontane-1,3,9,15,21,27,33,39-octacarboxylic acid
SMILESO=C(O)CCCCCCC(CCCCCC(CCCCCC(CCCCCC(CCCCCC(CCCCCC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C47H80O16/c48-40(49)31-19-2-1-8-20-34(42(52)53)21-9-3-10-22-35(43(54)55)23-11-4-12-24-36(44(56)57)25-13-5-14-26-37(45(58)59)27-15-6-16-28-38(46(60)61)29-17-7-18-30-39(47(62)63)32-33-41(50)51/h34-39H,1-33H2,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)
InChIKeyQSSCQPRIBBBSOV-UHFFFAOYSA-N
XLogP10.23
TPSA298.40 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.14
LogP ≤ 510.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze nonatriacontane-1,3,9,15,21,27,33,39-octacarboxylic 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 nonatriacontane-1,3,9,15,21,27,33,39-octacarboxylic acid?
The IUPAC name of nonatriacontane-1,3,9,15,21,27,33,39-octacarboxylic acid (CID 10350766) is nonatriacontane-1,3,9,15,21,27,33,39-octacarboxylic acid.
What is the SMILES notation for nonatriacontane-1,3,9,15,21,27,33,39-octacarboxylic acid?
The canonical SMILES for nonatriacontane-1,3,9,15,21,27,33,39-octacarboxylic acid is O=C(O)CCCCCCC(CCCCCC(CCCCCC(CCCCCC(CCCCCC(CCCCCC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of nonatriacontane-1,3,9,15,21,27,33,39-octacarboxylic acid?
The InChIKey is QSSCQPRIBBBSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H80O16/c48-40(49)31-19-2-1-8-20-34(42(52)53)21-9-3-10-22-35(43(54)55)23-11-4-12-24-36(44(56)57)25-13-5-14-26-37(45(58)59)27-15-6-16-28-38(46(60)61)29-17-7-18-30-39(47(62)63)32-33-41(50)51/h34-39H,1-33H2,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63).
What are the key properties of nonatriacontane-1,3,9,15,21,27,33,39-octacarboxylic acid?
nonatriacontane-1,3,9,15,21,27,33,39-octacarboxylic acid has a molecular weight of 901.14 g/mol, XLogP of 10.23, 46 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for nonatriacontane-1,3,9,15,21,27,33,39-octacarboxylic acid is sourced from PubChem (CID 10350766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).