azane;2,7-dibutyloctanedioic acid

C16H33NO4 — CID 174821009

IUPACazane;2,7-dibutyloctanedioic acid
SMILESCCCCC(CCCCC(CCCC)C(=O)O)C(=O)O.N
InChIInChI=1S/C16H30O4.H3N/c1-3-5-9-13(15(17)18)11-7-8-12-14(16(19)20)10-6-4-2;/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,20);1H3
InChIKeyRBSBRDGDGISKEI-UHFFFAOYSA-N
MW303.44 g/mol
LogP4.49
Rot. Bonds13

About azane;2,7-dibutyloctanedioic acid

azane;2,7-dibutyloctanedioic acid (PubChem CID 174821009) has the molecular formula C16H33NO4 and a molecular weight of 303.44 g/mol. Its IUPAC name is azane;2,7-dibutyloctanedioic acid.

Molecular Properties

Compound Nameazane;2,7-dibutyloctanedioic acid
PubChem CID174821009
Molecular FormulaC16H33NO4
Molecular Weight303.44 g/mol
Exact Mass303.24
IUPAC Nameazane;2,7-dibutyloctanedioic acid
SMILESCCCCC(CCCCC(CCCC)C(=O)O)C(=O)O.N
InChIInChI=1S/C16H30O4.H3N/c1-3-5-9-13(15(17)18)11-7-8-12-14(16(19)20)10-6-4-2;/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,20);1H3
InChIKeyRBSBRDGDGISKEI-UHFFFAOYSA-N
XLogP4.49
TPSA109.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-butyldecanoic acid
CID 98176194
CID 87702087
CID 87702087
2-nonylpentadecanoic acid
CID 139605044
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-hexylpentacosanoic acid
CID 158257677
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625

Frequently Asked Questions

What is the IUPAC name of azane;2,7-dibutyloctanedioic acid?
The IUPAC name of azane;2,7-dibutyloctanedioic acid (CID 174821009) is azane;2,7-dibutyloctanedioic acid.
What is the SMILES notation for azane;2,7-dibutyloctanedioic acid?
The canonical SMILES for azane;2,7-dibutyloctanedioic acid is CCCCC(CCCCC(CCCC)C(=O)O)C(=O)O.N.
What is the InChIKey of azane;2,7-dibutyloctanedioic acid?
The InChIKey is RBSBRDGDGISKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4.H3N/c1-3-5-9-13(15(17)18)11-7-8-12-14(16(19)20)10-6-4-2;/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,20);1H3.
What are the key properties of azane;2,7-dibutyloctanedioic acid?
azane;2,7-dibutyloctanedioic acid has a molecular weight of 303.44 g/mol, XLogP of 4.49, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,7-dibutyloctanedioic acid is sourced from PubChem (CID 174821009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).