(methoxycarbonylamino) octanoate

C10H19NO4 — CID 87952242

IUPAC(methoxycarbonylamino) octanoate
SMILESCCCCCCCC(=O)ONC(=O)OC
InChIInChI=1S/C10H19NO4/c1-3-4-5-6-7-8-9(12)15-11-10(13)14-2/h3-8H2,1-2H3,(H,11,13)
InChIKeyPHDSKPRPOCUIKD-UHFFFAOYSA-N
MW217.26 g/mol
LogP2.16
Rot. Bonds6

About (methoxycarbonylamino) octanoate

(methoxycarbonylamino) octanoate (PubChem CID 87952242) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is (methoxycarbonylamino) octanoate.

Molecular Properties

Compound Name(methoxycarbonylamino) octanoate
PubChem CID87952242
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name(methoxycarbonylamino) octanoate
SMILESCCCCCCCC(=O)ONC(=O)OC
InChIInChI=1S/C10H19NO4/c1-3-4-5-6-7-8-9(12)15-11-10(13)14-2/h3-8H2,1-2H3,(H,11,13)
InChIKeyPHDSKPRPOCUIKD-UHFFFAOYSA-N
XLogP2.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(ethoxycarbonylamino) pentadecanoate
CID 175508172
[(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate
CID 57188346
acetamido hexanoate
CID 57050446
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methanol;methyl decanoate
CID 174459243
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
[(4-amino-4-oxobutanoyl)amino] hexadecanoate
CID 87091320

Frequently Asked Questions

What is the IUPAC name of (methoxycarbonylamino) octanoate?
The IUPAC name of (methoxycarbonylamino) octanoate (CID 87952242) is (methoxycarbonylamino) octanoate.
What is the SMILES notation for (methoxycarbonylamino) octanoate?
The canonical SMILES for (methoxycarbonylamino) octanoate is CCCCCCCC(=O)ONC(=O)OC.
What is the InChIKey of (methoxycarbonylamino) octanoate?
The InChIKey is PHDSKPRPOCUIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-3-4-5-6-7-8-9(12)15-11-10(13)14-2/h3-8H2,1-2H3,(H,11,13).
What are the key properties of (methoxycarbonylamino) octanoate?
(methoxycarbonylamino) octanoate has a molecular weight of 217.26 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (methoxycarbonylamino) octanoate is sourced from PubChem (CID 87952242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).