1-O-benzyl 12-O-carbamoyl dodecanedioate

C20H29NO5 — CID 159562701

IUPAC1-O-benzyl 12-O-carbamoyl dodecanedioate
SMILESNC(=O)OC(=O)CCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C20H29NO5/c21-20(24)26-19(23)15-11-6-4-2-1-3-5-10-14-18(22)25-16-17-12-8-7-9-13-17/h7-9,12-13H,1-6,10-11,14-16H2,(H2,21,24)
InChIKeyMGUYGVWVVUWPIL-UHFFFAOYSA-N
MW363.45 g/mol
LogP4.25
Rot. Bonds13

About 1-O-benzyl 12-O-carbamoyl dodecanedioate

1-O-benzyl 12-O-carbamoyl dodecanedioate (PubChem CID 159562701) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 1-O-benzyl 12-O-carbamoyl dodecanedioate.

Molecular Properties

Compound Name1-O-benzyl 12-O-carbamoyl dodecanedioate
PubChem CID159562701
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name1-O-benzyl 12-O-carbamoyl dodecanedioate
SMILESNC(=O)OC(=O)CCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C20H29NO5/c21-20(24)26-19(23)15-11-6-4-2-1-3-5-10-14-18(22)25-16-17-12-8-7-9-13-17/h7-9,12-13H,1-6,10-11,14-16H2,(H2,21,24)
InChIKeyMGUYGVWVVUWPIL-UHFFFAOYSA-N
XLogP4.25
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl heptadecanoate
CID 522569
benzyl 12-oxotridecanoate
CID 21035822
benzyl 5-hydroxypentanoate
CID 19788674
benzyl 10-oxo-11-phenylundecanoate
CID 170190928
benzyl 6-(diaminomethylideneamino)hexanoate
CID 139715131
benzyl 4-phenylbutanoate
CID 11961623
benzyl 5-aminooxypentanoate
CID 71521535
benzyl 8-bromooctanoate;phenylmethanol
CID 160534596
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 12-O-carbamoyl dodecanedioate?
The IUPAC name of 1-O-benzyl 12-O-carbamoyl dodecanedioate (CID 159562701) is 1-O-benzyl 12-O-carbamoyl dodecanedioate.
What is the SMILES notation for 1-O-benzyl 12-O-carbamoyl dodecanedioate?
The canonical SMILES for 1-O-benzyl 12-O-carbamoyl dodecanedioate is NC(=O)OC(=O)CCCCCCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 12-O-carbamoyl dodecanedioate?
The InChIKey is MGUYGVWVVUWPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c21-20(24)26-19(23)15-11-6-4-2-1-3-5-10-14-18(22)25-16-17-12-8-7-9-13-17/h7-9,12-13H,1-6,10-11,14-16H2,(H2,21,24).
What are the key properties of 1-O-benzyl 12-O-carbamoyl dodecanedioate?
1-O-benzyl 12-O-carbamoyl dodecanedioate has a molecular weight of 363.45 g/mol, XLogP of 4.25, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 12-O-carbamoyl dodecanedioate is sourced from PubChem (CID 159562701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).