(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 16-methylheptadecanoate

C24H46O4 — CID 10834719

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C24H46O4/c1-21(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-23(25)26-19-22-20-27-24(3,4)28-22/h21-22H,5-20H2,1-4H3
InChIKeyNJADNGNJPBLXCN-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.80
Rot. Bonds17

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 16-methylheptadecanoate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 16-methylheptadecanoate (PubChem CID 10834719) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 16-methylheptadecanoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 16-methylheptadecanoate
PubChem CID10834719
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C24H46O4/c1-21(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-23(25)26-19-22-20-27-24(3,4)28-22/h21-22H,5-20H2,1-4H3
InChIKeyNJADNGNJPBLXCN-UHFFFAOYSA-N
XLogP6.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.80
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 16-methylheptadecanoate 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 13-methyltetradecanoate
CID 10760747
(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
[(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 icosa-8,11,14,17-tetraenoate
CID 123530891
(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-ethylsulfanylacetate
CID 144775228

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 16-methylheptadecanoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 16-methylheptadecanoate (CID 10834719) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 16-methylheptadecanoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 16-methylheptadecanoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCCC(=O)OCC1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 16-methylheptadecanoate?
The InChIKey is NJADNGNJPBLXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-21(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-23(25)26-19-22-20-27-24(3,4)28-22/h21-22H,5-20H2,1-4H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 16-methylheptadecanoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 16-methylheptadecanoate has a molecular weight of 398.63 g/mol, XLogP of 6.80, 17 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 16-methylheptadecanoate is sourced from PubChem (CID 10834719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).