(2-methyl-1,3-dioxan-2-yl) nonanoate

C14H26O4 — CID 177076090

IUPAC(2-methyl-1,3-dioxan-2-yl) nonanoate
SMILESCCCCCCCCC(=O)OC1(C)OCCCO1
InChIInChI=1S/C14H26O4/c1-3-4-5-6-7-8-10-13(15)18-14(2)16-11-9-12-17-14/h3-12H2,1-2H3
InChIKeyWROKZADXOYSSJU-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.39
Rot. Bonds8

About (2-methyl-1,3-dioxan-2-yl) nonanoate

(2-methyl-1,3-dioxan-2-yl) nonanoate (PubChem CID 177076090) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2-methyl-1,3-dioxan-2-yl) nonanoate.

Molecular Properties

Compound Name(2-methyl-1,3-dioxan-2-yl) nonanoate
PubChem CID177076090
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(2-methyl-1,3-dioxan-2-yl) nonanoate
SMILESCCCCCCCCC(=O)OC1(C)OCCCO1
InChIInChI=1S/C14H26O4/c1-3-4-5-6-7-8-10-13(15)18-14(2)16-11-9-12-17-14/h3-12H2,1-2H3
InChIKeyWROKZADXOYSSJU-UHFFFAOYSA-N
XLogP3.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174613847
(4-amino-1-bicyclo[2.2.2]octanyl) nonanoate
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(1-octylcyclopropyl) octanoate
CID 21488075
methyl 8-(1-heptylcyclohexyl)octanoate
CID 118260042
cyclohexane;heptan-2-one
CID 159731064
pentadecanoyl hexadecanoate
CID 87499774
henicosanoyl docosanoate
CID 175302110
heptadecanoyl heptadecaneperoxoate
CID 53438513
ditetradecanoyl hexanedioate
CID 175560209
heptanoyl octaneperoxoate
CID 142686679
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-dioxan-2-yl) nonanoate?
The IUPAC name of (2-methyl-1,3-dioxan-2-yl) nonanoate (CID 177076090) is (2-methyl-1,3-dioxan-2-yl) nonanoate.
What is the SMILES notation for (2-methyl-1,3-dioxan-2-yl) nonanoate?
The canonical SMILES for (2-methyl-1,3-dioxan-2-yl) nonanoate is CCCCCCCCC(=O)OC1(C)OCCCO1.
What is the InChIKey of (2-methyl-1,3-dioxan-2-yl) nonanoate?
The InChIKey is WROKZADXOYSSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-3-4-5-6-7-8-10-13(15)18-14(2)16-11-9-12-17-14/h3-12H2,1-2H3.
What are the key properties of (2-methyl-1,3-dioxan-2-yl) nonanoate?
(2-methyl-1,3-dioxan-2-yl) nonanoate has a molecular weight of 258.36 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-dioxan-2-yl) nonanoate is sourced from PubChem (CID 177076090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).