9-(oxan-4-ylmethylamino)heptadecanedioic acid

C23H43NO5 — CID 175577574

IUPAC9-(oxan-4-ylmethylamino)heptadecanedioic acid
SMILESO=C(O)CCCCCCCC(CCCCCCCC(=O)O)NCC1CCOCC1
InChIInChI=1S/C23H43NO5/c25-22(26)13-9-5-1-3-7-11-21(24-19-20-15-17-29-18-16-20)12-8-4-2-6-10-14-23(27)28/h20-21,24H,1-19H2,(H,25,26)(H,27,28)
InChIKeyBLSHLQUDOUACLM-UHFFFAOYSA-N
MW413.60 g/mol
LogP5.00
Rot. Bonds19

About 9-(oxan-4-ylmethylamino)heptadecanedioic acid

9-(oxan-4-ylmethylamino)heptadecanedioic acid (PubChem CID 175577574) has the molecular formula C23H43NO5 and a molecular weight of 413.60 g/mol. Its IUPAC name is 9-(oxan-4-ylmethylamino)heptadecanedioic acid.

Molecular Properties

Compound Name9-(oxan-4-ylmethylamino)heptadecanedioic acid
PubChem CID175577574
Molecular FormulaC23H43NO5
Molecular Weight413.60 g/mol
Exact Mass413.31
IUPAC Name9-(oxan-4-ylmethylamino)heptadecanedioic acid
SMILESO=C(O)CCCCCCCC(CCCCCCCC(=O)O)NCC1CCOCC1
InChIInChI=1S/C23H43NO5/c25-22(26)13-9-5-1-3-7-11-21(24-19-20-15-17-29-18-16-20)12-8-4-2-6-10-14-23(27)28/h20-21,24H,1-19H2,(H,25,26)(H,27,28)
InChIKeyBLSHLQUDOUACLM-UHFFFAOYSA-N
XLogP5.00
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[2-(oxan-4-yl)ethoxy]octanoic acid
CID 164916304
6-oxo-6-(oxolan-3-ylmethylamino)hexanoic acid
CID 60919659
5-(oxolan-3-yl)pentanoic acid
CID 142409072
4-(oxolan-3-ylmethylamino)butanoic acid
CID 60782844
7-(oxane-4-carbonylamino)heptanoic acid
CID 28779379
methyl 2-(oxan-4-ylmethylamino)propanoate
CID 62385686
4-methylsulfanyl-2-(oxan-4-ylmethylamino)butan-1-ol
CID 115711535
7-amino-N-(oxan-4-ylmethyl)heptanamide;hydrochloride
CID 119724916
(2S)-4-methyl-2-(oxan-4-ylmethylamino)pentan-1-ol
CID 94422130
11-(oxan-4-yl)undec-10-enoic acid
CID 164916370
2-(oxan-4-ylmethylamino)-N-propan-2-ylpropanamide
CID 63711162
5-(oxan-4-ylcarbamoylamino)hexanoic acid
CID 82844829

Frequently Asked Questions

What is the IUPAC name of 9-(oxan-4-ylmethylamino)heptadecanedioic acid?
The IUPAC name of 9-(oxan-4-ylmethylamino)heptadecanedioic acid (CID 175577574) is 9-(oxan-4-ylmethylamino)heptadecanedioic acid.
What is the SMILES notation for 9-(oxan-4-ylmethylamino)heptadecanedioic acid?
The canonical SMILES for 9-(oxan-4-ylmethylamino)heptadecanedioic acid is O=C(O)CCCCCCCC(CCCCCCCC(=O)O)NCC1CCOCC1.
What is the InChIKey of 9-(oxan-4-ylmethylamino)heptadecanedioic acid?
The InChIKey is BLSHLQUDOUACLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO5/c25-22(26)13-9-5-1-3-7-11-21(24-19-20-15-17-29-18-16-20)12-8-4-2-6-10-14-23(27)28/h20-21,24H,1-19H2,(H,25,26)(H,27,28).
What are the key properties of 9-(oxan-4-ylmethylamino)heptadecanedioic acid?
9-(oxan-4-ylmethylamino)heptadecanedioic acid has a molecular weight of 413.60 g/mol, XLogP of 5.00, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(oxan-4-ylmethylamino)heptadecanedioic acid is sourced from PubChem (CID 175577574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).