heptyl 2-(butoxycarbonylamino)octanoate

C20H39NO4 — CID 91734808

IUPACheptyl 2-(butoxycarbonylamino)octanoate
SMILESCCCCCCCOC(=O)C(CCCCCC)NC(=O)OCCCC
InChIInChI=1S/C20H39NO4/c1-4-7-10-12-14-17-24-19(22)18(15-13-11-8-5-2)21-20(23)25-16-9-6-3/h18H,4-17H2,1-3H3,(H,21,23)
InChIKeyVDZBLEICMIVTNL-UHFFFAOYSA-N
MW357.54 g/mol
LogP5.37
Rot. Bonds16

About heptyl 2-(butoxycarbonylamino)octanoate

heptyl 2-(butoxycarbonylamino)octanoate (PubChem CID 91734808) has the molecular formula C20H39NO4 and a molecular weight of 357.54 g/mol. Its IUPAC name is heptyl 2-(butoxycarbonylamino)octanoate.

Molecular Properties

Compound Nameheptyl 2-(butoxycarbonylamino)octanoate
PubChem CID91734808
Molecular FormulaC20H39NO4
Molecular Weight357.54 g/mol
Exact Mass357.29
IUPAC Nameheptyl 2-(butoxycarbonylamino)octanoate
SMILESCCCCCCCOC(=O)C(CCCCCC)NC(=O)OCCCC
InChIInChI=1S/C20H39NO4/c1-4-7-10-12-14-17-24-19(22)18(15-13-11-8-5-2)21-20(23)25-16-9-6-3/h18H,4-17H2,1-3H3,(H,21,23)
InChIKeyVDZBLEICMIVTNL-UHFFFAOYSA-N
XLogP5.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.37
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

hexadecyl 2-(propoxycarbonylamino)hexanoate
CID 91726017
hexadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723079
octadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723081
pentadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723089
pentadecyl 2-(methoxycarbonylamino)octanoate
CID 91726033
tetradecyl 2-(ethoxycarbonylamino)pentanoate
CID 91718836
2-(butoxycarbonylamino)octanoic acid
CID 87548518
dodecyl 2-(prop-2-enoxycarbonylamino)octanoate
CID 91732520
hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726559
heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726565
(1-octoxy-1-oxoheptan-2-yl)carbamic acid
CID 21259369
hexyl 2-(2-chloroethoxycarbonylamino)pentanoate
CID 91727224

Frequently Asked Questions

What is the IUPAC name of heptyl 2-(butoxycarbonylamino)octanoate?
The IUPAC name of heptyl 2-(butoxycarbonylamino)octanoate (CID 91734808) is heptyl 2-(butoxycarbonylamino)octanoate.
What is the SMILES notation for heptyl 2-(butoxycarbonylamino)octanoate?
The canonical SMILES for heptyl 2-(butoxycarbonylamino)octanoate is CCCCCCCOC(=O)C(CCCCCC)NC(=O)OCCCC.
What is the InChIKey of heptyl 2-(butoxycarbonylamino)octanoate?
The InChIKey is VDZBLEICMIVTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO4/c1-4-7-10-12-14-17-24-19(22)18(15-13-11-8-5-2)21-20(23)25-16-9-6-3/h18H,4-17H2,1-3H3,(H,21,23).
What are the key properties of heptyl 2-(butoxycarbonylamino)octanoate?
heptyl 2-(butoxycarbonylamino)octanoate has a molecular weight of 357.54 g/mol, XLogP of 5.37, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(butoxycarbonylamino)octanoate is sourced from PubChem (CID 91734808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).