(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate

C14H26O4 — CID 11230661

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
SMILESCCCCCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C14H26O4/c1-4-5-6-7-8-9-13(15)16-10-12-11-17-14(2,3)18-12/h12H,4-11H2,1-3H3
InChIKeyGLKYAJSVVULZFA-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.04
Rot. Bonds8

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate (PubChem CID 11230661) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
PubChem CID11230661
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
SMILESCCCCCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C14H26O4/c1-4-5-6-7-8-9-13(15)16-10-12-11-17-14(2,3)18-12/h12H,4-11H2,1-3H3
InChIKeyGLKYAJSVVULZFA-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
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

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 95162554
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate
CID 10688302
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 16-methylheptadecanoate
CID 10834719
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate
CID 10760747
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate
CID 123530891
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one
CID 56946847
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 25007348
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate
CID 56925537
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethyl]amino]acetate
CID 132839018
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxyacetate
CID 91593989
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-ethylsulfanylacetate
CID 144775228

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate (CID 11230661) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate is CCCCCCCC(=O)OCC1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate?
The InChIKey is GLKYAJSVVULZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-4-5-6-7-8-9-13(15)16-10-12-11-17-14(2,3)18-12/h12H,4-11H2,1-3H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate has a molecular weight of 258.36 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate is sourced from PubChem (CID 11230661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).