CID 88561513

C20H29BO5 — CID 88561513

IUPAC—
SMILES[B]CCCC(CCC)C(=O)Oc1ccc(OC(=O)OCCCCC)cc1
InChIInChI=1S/C20H29BO5/c1-3-5-6-15-24-20(23)26-18-12-10-17(11-13-18)25-19(22)16(8-4-2)9-7-14-21/h10-13,16H,3-9,14-15H2,1-2H3
InChIKeyVMQNHLRTHYYKKD-UHFFFAOYSA-N
MW360.26 g/mol
LogP5.08
Rot. Bonds12

About CID 88561513

CID 88561513 (PubChem CID 88561513) has the molecular formula C20H29BO5 and a molecular weight of 360.26 g/mol.

Molecular Properties

Compound NameCID 88561513
PubChem CID88561513
Molecular FormulaC20H29BO5
Molecular Weight360.26 g/mol
Exact Mass360.21
IUPAC Name—
SMILES[B]CCCC(CCC)C(=O)Oc1ccc(OC(=O)OCCCCC)cc1
InChIInChI=1S/C20H29BO5/c1-3-5-6-15-24-20(23)26-18-12-10-17(11-13-18)25-19(22)16(8-4-2)9-7-14-21/h10-13,16H,3-9,14-15H2,1-2H3
InChIKeyVMQNHLRTHYYKKD-UHFFFAOYSA-N
XLogP5.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.26
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-dodecoxycarbonyloxybenzoic acid
CID 54565697
(4-aminophenyl) decyl carbonate
CID 139745082
4-nonoxycarbonyloxybenzoic acid;hydrochloride
CID 67933333
[4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate
CID 22837086
(4-decylphenyl) heptyl carbonate
CID 118690290
(4-nitrophenyl) 2-propyloctanoate
CID 151106755
[11-(2-hexyldecanoyloxy)-6-(4-hydroxyphenoxy)carbonyloxyundecyl] 2-hexyldecanoate
CID 164938714
butyl (4-decylphenyl) carbonate
CID 118690266
(4-phenylphenyl) 2-hexyldecanoate
CID 135345498
decyl (4-nitrophenyl) carbonate
CID 139808256
[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
CID 90025511
(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734

Frequently Asked Questions

What is the IUPAC name of CID 88561513?
The IUPAC name of CID 88561513 (CID 88561513) is not available.
What is the SMILES notation for CID 88561513?
The canonical SMILES for CID 88561513 is [B]CCCC(CCC)C(=O)Oc1ccc(OC(=O)OCCCCC)cc1.
What is the InChIKey of CID 88561513?
The InChIKey is VMQNHLRTHYYKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BO5/c1-3-5-6-15-24-20(23)26-18-12-10-17(11-13-18)25-19(22)16(8-4-2)9-7-14-21/h10-13,16H,3-9,14-15H2,1-2H3.
What are the key properties of CID 88561513?
CID 88561513 has a molecular weight of 360.26 g/mol, XLogP of 5.08, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88561513 is sourced from PubChem (CID 88561513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).