(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate

C21H40O4 — CID 10760747

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate
SMILESCC(C)CCCCCCCCCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C21H40O4/c1-18(2)14-12-10-8-6-5-7-9-11-13-15-20(22)23-16-19-17-24-21(3,4)25-19/h18-19H,5-17H2,1-4H3
InChIKeyRCLKMUVBSKAAKF-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.63
Rot. Bonds14

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate (PubChem CID 10760747) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate
PubChem CID10760747
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate
SMILESCC(C)CCCCCCCCCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C21H40O4/c1-18(2)14-12-10-8-6-5-7-9-11-13-15-20(22)23-16-19-17-24-21(3,4)25-19/h18-19H,5-17H2,1-4H3
InChIKeyRCLKMUVBSKAAKF-UHFFFAOYSA-N
XLogP5.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 16-methylheptadecanoate
CID 10834719
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate
CID 10688302
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate
CID 123530891
[(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 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 (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 25007348
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethoxy]ethoxy]acetate
CID 163831813
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid
CID 145333613
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-propylpentanoate;ethane
CID 142383371

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate (CID 10760747) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate is CC(C)CCCCCCCCCCCC(=O)OCC1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate?
The InChIKey is RCLKMUVBSKAAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-18(2)14-12-10-8-6-5-7-9-11-13-15-20(22)23-16-19-17-24-21(3,4)25-19/h18-19H,5-17H2,1-4H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate has a molecular weight of 356.55 g/mol, XLogP of 5.63, 14 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 13-methyltetradecanoate is sourced from PubChem (CID 10760747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).