(1-octoxy-1-oxoheptan-2-yl)carbamic acid

C16H31NO4 — CID 21259369

IUPAC(1-octoxy-1-oxoheptan-2-yl)carbamic acid
SMILESCCCCCCCCOC(=O)C(CCCCC)NC(=O)O
InChIInChI=1S/C16H31NO4/c1-3-5-7-8-9-11-13-21-15(18)14(17-16(19)20)12-10-6-4-2/h14,17H,3-13H2,1-2H3,(H,19,20)
InChIKeyXXKXXDAYCPIKQJ-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.11
Rot. Bonds13

About (1-octoxy-1-oxoheptan-2-yl)carbamic acid

(1-octoxy-1-oxoheptan-2-yl)carbamic acid (PubChem CID 21259369) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is (1-octoxy-1-oxoheptan-2-yl)carbamic acid.

Molecular Properties

Compound Name(1-octoxy-1-oxoheptan-2-yl)carbamic acid
PubChem CID21259369
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name(1-octoxy-1-oxoheptan-2-yl)carbamic acid
SMILESCCCCCCCCOC(=O)C(CCCCC)NC(=O)O
InChIInChI=1S/C16H31NO4/c1-3-5-7-8-9-11-13-21-15(18)14(17-16(19)20)12-10-6-4-2/h14,17H,3-13H2,1-2H3,(H,19,20)
InChIKeyXXKXXDAYCPIKQJ-UHFFFAOYSA-N
XLogP4.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-oxo-1-pentoxyheptan-2-yl)carbamic acid;pentyl 2-aminoheptanoate
CID 173281200
(1-hexadecoxy-1-oxohexan-2-yl)carbamic acid;hexadecyl 2-aminohexanoate
CID 173280912
(1-heptoxy-1-oxohexan-2-yl)carbamic acid;heptyl 2-aminohexanoate
CID 173281378
hexadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723079
octadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723081
pentadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723089
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
pentadecyl 2-(methoxycarbonylamino)octanoate
CID 91726033
tetradecyl 2-(ethoxycarbonylamino)pentanoate
CID 91718836
hexadecyl 2-(propoxycarbonylamino)hexanoate
CID 91726017
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423

Frequently Asked Questions

What is the IUPAC name of (1-octoxy-1-oxoheptan-2-yl)carbamic acid?
The IUPAC name of (1-octoxy-1-oxoheptan-2-yl)carbamic acid (CID 21259369) is (1-octoxy-1-oxoheptan-2-yl)carbamic acid.
What is the SMILES notation for (1-octoxy-1-oxoheptan-2-yl)carbamic acid?
The canonical SMILES for (1-octoxy-1-oxoheptan-2-yl)carbamic acid is CCCCCCCCOC(=O)C(CCCCC)NC(=O)O.
What is the InChIKey of (1-octoxy-1-oxoheptan-2-yl)carbamic acid?
The InChIKey is XXKXXDAYCPIKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-3-5-7-8-9-11-13-21-15(18)14(17-16(19)20)12-10-6-4-2/h14,17H,3-13H2,1-2H3,(H,19,20).
What are the key properties of (1-octoxy-1-oxoheptan-2-yl)carbamic acid?
(1-octoxy-1-oxoheptan-2-yl)carbamic acid has a molecular weight of 301.43 g/mol, XLogP of 4.11, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-octoxy-1-oxoheptan-2-yl)carbamic acid is sourced from PubChem (CID 21259369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).