[(2S,4S)-2-methyl-2-nonyl-1,3-dioxolan-4-yl]methyl carbamate

C15H29NO4 — CID 76959250

IUPAC[(2S,4S)-2-methyl-2-nonyl-1,3-dioxolan-4-yl]methyl carbamate
SMILESCCCCCCCCC[C@@]1(C)OC[C@@H](COC(N)=O)O1
InChIInChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-10-15(2)19-12-13(20-15)11-18-14(16)17/h13H,3-12H2,1-2H3,(H2,16,17)/t13-,15+/m1/s1
InChIKeyOWCAKKIRPJUQFO-HIFRSBDPSA-N
MW287.40 g/mol
LogP3.35
Rot. Bonds10

About [(2S,4S)-2-methyl-2-nonyl-1,3-dioxolan-4-yl]methyl carbamate

[(2S,4S)-2-methyl-2-nonyl-1,3-dioxolan-4-yl]methyl carbamate (PubChem CID 76959250) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is [(2S,4S)-2-methyl-2-nonyl-1,3-dioxolan-4-yl]methyl carbamate.

Molecular Properties

Compound Name[(2S,4S)-2-methyl-2-nonyl-1,3-dioxolan-4-yl]methyl carbamate
PubChem CID76959250
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Name[(2S,4S)-2-methyl-2-nonyl-1,3-dioxolan-4-yl]methyl carbamate
SMILESCCCCCCCCC[C@@]1(C)OC[C@@H](COC(N)=O)O1
InChIInChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-10-15(2)19-12-13(20-15)11-18-14(16)17/h13H,3-12H2,1-2H3,(H2,16,17)/t13-,15+/m1/s1
InChIKeyOWCAKKIRPJUQFO-HIFRSBDPSA-N
XLogP3.35
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.35
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

(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methyl hydrogen sulfate
CID 101039076
(2-hexyl-2-methyl-1,3-dioxolan-4-yl)methanol
CID 21868
(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methanol
CID 58883730
(2-methyl-2-nonyl-1,3-dioxolan-4-yl)methyl (4-nitrophenyl) carbonate
CID 155794483
4-[(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methoxy]butane-1-thiol
CID 88985097
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
bis[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methyl] butanedioate
CID 139293602
sodium 2-[[2-hydroxy-3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propyl]-methylamino]ethanesulfonate
CID 101229807
[2-(3-decoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl benzoate;[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl benzoate
CID 145087158
3-[[2-methyl-4-(nonoxymethyl)-1,3-dioxolan-2-yl]methoxy]propylphosphonic acid
CID 139440420
[(2R,4S)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate
CID 38988329

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-methyl-2-nonyl-1,3-dioxolan-4-yl]methyl carbamate?
The IUPAC name of [(2S,4S)-2-methyl-2-nonyl-1,3-dioxolan-4-yl]methyl carbamate (CID 76959250) is [(2S,4S)-2-methyl-2-nonyl-1,3-dioxolan-4-yl]methyl carbamate.
What is the SMILES notation for [(2S,4S)-2-methyl-2-nonyl-1,3-dioxolan-4-yl]methyl carbamate?
The canonical SMILES for [(2S,4S)-2-methyl-2-nonyl-1,3-dioxolan-4-yl]methyl carbamate is CCCCCCCCC[C@@]1(C)OC[C@@H](COC(N)=O)O1.
What is the InChIKey of [(2S,4S)-2-methyl-2-nonyl-1,3-dioxolan-4-yl]methyl carbamate?
The InChIKey is OWCAKKIRPJUQFO-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-10-15(2)19-12-13(20-15)11-18-14(16)17/h13H,3-12H2,1-2H3,(H2,16,17)/t13-,15+/m1/s1.
What are the key properties of [(2S,4S)-2-methyl-2-nonyl-1,3-dioxolan-4-yl]methyl carbamate?
[(2S,4S)-2-methyl-2-nonyl-1,3-dioxolan-4-yl]methyl carbamate has a molecular weight of 287.40 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-methyl-2-nonyl-1,3-dioxolan-4-yl]methyl carbamate is sourced from PubChem (CID 76959250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).