CID 174952930

C13H24BNO3 — CID 174952930

IUPAC—
SMILES[B]OC(=O)C(CCCC)CCCN1CCOCC1
InChIInChI=1S/C13H24BNO3/c1-2-3-5-12(13(16)18-14)6-4-7-15-8-10-17-11-9-15/h12H,2-11H2,1H3
InChIKeyQRKAVNSICGUSLC-UHFFFAOYSA-N
MW253.15 g/mol
LogP1.53
Rot. Bonds8

About CID 174952930

CID 174952930 (PubChem CID 174952930) has the molecular formula C13H24BNO3 and a molecular weight of 253.15 g/mol.

Molecular Properties

Compound NameCID 174952930
PubChem CID174952930
Molecular FormulaC13H24BNO3
Molecular Weight253.15 g/mol
Exact Mass253.18
IUPAC Name—
SMILES[B]OC(=O)C(CCCC)CCCN1CCOCC1
InChIInChI=1S/C13H24BNO3/c1-2-3-5-12(13(16)18-14)6-4-7-15-8-10-17-11-9-15/h12H,2-11H2,1H3
InChIKeyQRKAVNSICGUSLC-UHFFFAOYSA-N
XLogP1.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-(3-morpholin-4-ylpropyl)hexanamide
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CID 174952895
CID 174952895
4-hexylmorpholine
CID 3614751
2-(3-morpholin-4-ylpropanoyloxy)dodecyl 2-hexyldecanoate
CID 169320496
18-morpholin-4-yloctadecan-7-ol
CID 154324774
4-(4-methylnonyl)morpholine
CID 170444016
CID 174952919
CID 174952919
butane;4-butylmorpholine
CID 177152600
2-morpholin-4-ylethyl 2-ethylpentanoate
CID 144660148
2-methyl-5-morpholin-4-ylpentanoic acid
CID 20751269
2-ethoxycarbonyl-4-morpholin-4-ylbutanoic acid
CID 103973536
6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
CID 175667480

Frequently Asked Questions

What is the IUPAC name of CID 174952930?
The IUPAC name of CID 174952930 (CID 174952930) is not available.
What is the SMILES notation for CID 174952930?
The canonical SMILES for CID 174952930 is [B]OC(=O)C(CCCC)CCCN1CCOCC1.
What is the InChIKey of CID 174952930?
The InChIKey is QRKAVNSICGUSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BNO3/c1-2-3-5-12(13(16)18-14)6-4-7-15-8-10-17-11-9-15/h12H,2-11H2,1H3.
What are the key properties of CID 174952930?
CID 174952930 has a molecular weight of 253.15 g/mol, XLogP of 1.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174952930 is sourced from PubChem (CID 174952930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).