pentadecyl 2-(methoxycarbonylamino)octanoate

C25H49NO4 — CID 91726033

IUPACpentadecyl 2-(methoxycarbonylamino)octanoate
SMILESCCCCCCCCCCCCCCCOC(=O)C(CCCCCC)NC(=O)OC
InChIInChI=1S/C25H49NO4/c1-4-6-8-10-11-12-13-14-15-16-17-18-20-22-30-24(27)23(26-25(28)29-3)21-19-9-7-5-2/h23H,4-22H2,1-3H3,(H,26,28)
InChIKeyQBKOCBRXAPYJAY-UHFFFAOYSA-N
MW427.67 g/mol
LogP7.32
Rot. Bonds21

About pentadecyl 2-(methoxycarbonylamino)octanoate

pentadecyl 2-(methoxycarbonylamino)octanoate (PubChem CID 91726033) has the molecular formula C25H49NO4 and a molecular weight of 427.67 g/mol. Its IUPAC name is pentadecyl 2-(methoxycarbonylamino)octanoate.

Molecular Properties

Compound Namepentadecyl 2-(methoxycarbonylamino)octanoate
PubChem CID91726033
Molecular FormulaC25H49NO4
Molecular Weight427.67 g/mol
Exact Mass427.37
IUPAC Namepentadecyl 2-(methoxycarbonylamino)octanoate
SMILESCCCCCCCCCCCCCCCOC(=O)C(CCCCCC)NC(=O)OC
InChIInChI=1S/C25H49NO4/c1-4-6-8-10-11-12-13-14-15-16-17-18-20-22-30-24(27)23(26-25(28)29-3)21-19-9-7-5-2/h23H,4-22H2,1-3H3,(H,26,28)
InChIKeyQBKOCBRXAPYJAY-UHFFFAOYSA-N
XLogP7.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.67
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
hexadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723079
octadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723081
pentadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723089
propyl 2-(methoxycarbonylamino)hexanoate
CID 91718656
hexadecyl 2-(propoxycarbonylamino)hexanoate
CID 91726017
tetradecyl 2-(ethoxycarbonylamino)pentanoate
CID 91718836
(1-octoxy-1-oxoheptan-2-yl)carbamic acid
CID 21259369
decyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423225
dodecyl 2-(prop-2-enoxycarbonylamino)octanoate
CID 91732520
hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726559
heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726565

Frequently Asked Questions

What is the IUPAC name of pentadecyl 2-(methoxycarbonylamino)octanoate?
The IUPAC name of pentadecyl 2-(methoxycarbonylamino)octanoate (CID 91726033) is pentadecyl 2-(methoxycarbonylamino)octanoate.
What is the SMILES notation for pentadecyl 2-(methoxycarbonylamino)octanoate?
The canonical SMILES for pentadecyl 2-(methoxycarbonylamino)octanoate is CCCCCCCCCCCCCCCOC(=O)C(CCCCCC)NC(=O)OC.
What is the InChIKey of pentadecyl 2-(methoxycarbonylamino)octanoate?
The InChIKey is QBKOCBRXAPYJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO4/c1-4-6-8-10-11-12-13-14-15-16-17-18-20-22-30-24(27)23(26-25(28)29-3)21-19-9-7-5-2/h23H,4-22H2,1-3H3,(H,26,28).
What are the key properties of pentadecyl 2-(methoxycarbonylamino)octanoate?
pentadecyl 2-(methoxycarbonylamino)octanoate has a molecular weight of 427.67 g/mol, XLogP of 7.32, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2-(methoxycarbonylamino)octanoate is sourced from PubChem (CID 91726033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).