7-heptyl-3-(hydroxymethyl)-1,4-oxazepane-2,5-dione

C13H23NO4 — CID 175313276

IUPAC7-heptyl-3-(hydroxymethyl)-1,4-oxazepane-2,5-dione
SMILESCCCCCCCC1CC(=O)NC(CO)C(=O)O1
InChIInChI=1S/C13H23NO4/c1-2-3-4-5-6-7-10-8-12(16)14-11(9-15)13(17)18-10/h10-11,15H,2-9H2,1H3,(H,14,16)
InChIKeyLLHAMRKKPTUMQD-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.14
Rot. Bonds7

About 7-heptyl-3-(hydroxymethyl)-1,4-oxazepane-2,5-dione

7-heptyl-3-(hydroxymethyl)-1,4-oxazepane-2,5-dione (PubChem CID 175313276) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 7-heptyl-3-(hydroxymethyl)-1,4-oxazepane-2,5-dione.

Molecular Properties

Compound Name7-heptyl-3-(hydroxymethyl)-1,4-oxazepane-2,5-dione
PubChem CID175313276
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name7-heptyl-3-(hydroxymethyl)-1,4-oxazepane-2,5-dione
SMILESCCCCCCCC1CC(=O)NC(CO)C(=O)O1
InChIInChI=1S/C13H23NO4/c1-2-3-4-5-6-7-10-8-12(16)14-11(9-15)13(17)18-10/h10-11,15H,2-9H2,1H3,(H,14,16)
InChIKeyLLHAMRKKPTUMQD-UHFFFAOYSA-N
XLogP1.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(3S,10S)-7,14-dihexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone
CID 24850248
(3S,7R,10S,14R)-7-heptyl-3,10-bis(hydroxymethyl)-14-non-2-enyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone
CID 163049568
3,6,9-tris(2-methylpropyl)-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 163160835
4-dodecyloxetan-2-one
CID 90110174
2-[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-propan-2-yl-19-undecyl-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]acetic acid
CID 11803366
3-[9-(carboxymethyl)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-tetradecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
CID 75603886
(5S)-3-methylidene-5-octyloxolan-2-one
CID 13466845
5-hexyl-3-hydroxyoxolan-2-one
CID 14303265
(3S,5S)-5-decyl-3-(2-hydroxyethyl)oxolan-2-one
CID 162927277
5-hexyl-3-(hydroxymethylidene)oxolan-2-one
CID 71385518
(3R,6S,9S,13R)-3-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 11691489
3-methylidene-5-pentyloxolan-2-one
CID 10583238

Frequently Asked Questions

What is the IUPAC name of 7-heptyl-3-(hydroxymethyl)-1,4-oxazepane-2,5-dione?
The IUPAC name of 7-heptyl-3-(hydroxymethyl)-1,4-oxazepane-2,5-dione (CID 175313276) is 7-heptyl-3-(hydroxymethyl)-1,4-oxazepane-2,5-dione.
What is the SMILES notation for 7-heptyl-3-(hydroxymethyl)-1,4-oxazepane-2,5-dione?
The canonical SMILES for 7-heptyl-3-(hydroxymethyl)-1,4-oxazepane-2,5-dione is CCCCCCCC1CC(=O)NC(CO)C(=O)O1.
What is the InChIKey of 7-heptyl-3-(hydroxymethyl)-1,4-oxazepane-2,5-dione?
The InChIKey is LLHAMRKKPTUMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-2-3-4-5-6-7-10-8-12(16)14-11(9-15)13(17)18-10/h10-11,15H,2-9H2,1H3,(H,14,16).
What are the key properties of 7-heptyl-3-(hydroxymethyl)-1,4-oxazepane-2,5-dione?
7-heptyl-3-(hydroxymethyl)-1,4-oxazepane-2,5-dione has a molecular weight of 257.33 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-heptyl-3-(hydroxymethyl)-1,4-oxazepane-2,5-dione is sourced from PubChem (CID 175313276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).