benzyl 2-(1,1,6,6,6-pentahydroxyhexylcarbamoyl)undecanoate

C25H41NO8 — CID 87491006

IUPACbenzyl 2-(1,1,6,6,6-pentahydroxyhexylcarbamoyl)undecanoate
SMILESCCCCCCCCCC(C(=O)NC(O)(O)CCCCC(O)(O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C25H41NO8/c1-2-3-4-5-6-7-11-16-21(23(28)34-19-20-14-9-8-10-15-20)22(27)26-24(29,30)17-12-13-18-25(31,32)33/h8-10,14-15,21,29-33H,2-7,11-13,16-19H2,1H3,(H,26,27)
InChIKeyBMWVCYQYUOAWEY-UHFFFAOYSA-N
MW483.60 g/mol
LogP2.43
Rot. Bonds18

About benzyl 2-(1,1,6,6,6-pentahydroxyhexylcarbamoyl)undecanoate

benzyl 2-(1,1,6,6,6-pentahydroxyhexylcarbamoyl)undecanoate (PubChem CID 87491006) has the molecular formula C25H41NO8 and a molecular weight of 483.60 g/mol. Its IUPAC name is benzyl 2-(1,1,6,6,6-pentahydroxyhexylcarbamoyl)undecanoate.

Molecular Properties

Compound Namebenzyl 2-(1,1,6,6,6-pentahydroxyhexylcarbamoyl)undecanoate
PubChem CID87491006
Molecular FormulaC25H41NO8
Molecular Weight483.60 g/mol
Exact Mass483.28
IUPAC Namebenzyl 2-(1,1,6,6,6-pentahydroxyhexylcarbamoyl)undecanoate
SMILESCCCCCCCCCC(C(=O)NC(O)(O)CCCCC(O)(O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C25H41NO8/c1-2-3-4-5-6-7-11-16-21(23(28)34-19-20-14-9-8-10-15-20)22(27)26-24(29,30)17-12-13-18-25(31,32)33/h8-10,14-15,21,29-33H,2-7,11-13,16-19H2,1H3,(H,26,27)
InChIKeyBMWVCYQYUOAWEY-UHFFFAOYSA-N
XLogP2.43
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 52.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-hydroxydecanoate
CID 139390218
benzyl 2-decyldodecanoate
CID 129279401
2-(phenylmethoxycarbamoyl)heptanoic acid
CID 87592184
benzyl 2-propyldecanoate
CID 175305414
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
(2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid
CID 102156457
ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate
CID 14514518
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
benzyl (3S)-3-amino-2-hydroxyheptanoate
CID 56995658
benzyl 2-phenylheptanoate
CID 175026183
benzyl 2,5-dimethyltetradecanoate
CID 177381525

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1,1,6,6,6-pentahydroxyhexylcarbamoyl)undecanoate?
The IUPAC name of benzyl 2-(1,1,6,6,6-pentahydroxyhexylcarbamoyl)undecanoate (CID 87491006) is benzyl 2-(1,1,6,6,6-pentahydroxyhexylcarbamoyl)undecanoate.
What is the SMILES notation for benzyl 2-(1,1,6,6,6-pentahydroxyhexylcarbamoyl)undecanoate?
The canonical SMILES for benzyl 2-(1,1,6,6,6-pentahydroxyhexylcarbamoyl)undecanoate is CCCCCCCCCC(C(=O)NC(O)(O)CCCCC(O)(O)O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(1,1,6,6,6-pentahydroxyhexylcarbamoyl)undecanoate?
The InChIKey is BMWVCYQYUOAWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO8/c1-2-3-4-5-6-7-11-16-21(23(28)34-19-20-14-9-8-10-15-20)22(27)26-24(29,30)17-12-13-18-25(31,32)33/h8-10,14-15,21,29-33H,2-7,11-13,16-19H2,1H3,(H,26,27).
What are the key properties of benzyl 2-(1,1,6,6,6-pentahydroxyhexylcarbamoyl)undecanoate?
benzyl 2-(1,1,6,6,6-pentahydroxyhexylcarbamoyl)undecanoate has a molecular weight of 483.60 g/mol, XLogP of 2.43, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1,1,6,6,6-pentahydroxyhexylcarbamoyl)undecanoate is sourced from PubChem (CID 87491006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).