[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate

C33H64O4 — CID 71770385

IUPAC[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C33H64O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32(34)35-29-31-30-36-33(2,3)37-31/h31H,4-30H2,1-3H3/t31-/m1/s1
InChIKeyQOQMPWLTCCLOSP-WJOKGBTCSA-N
MW524.87 g/mol
LogP10.45
Rot. Bonds27

About [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate (PubChem CID 71770385) has the molecular formula C33H64O4 and a molecular weight of 524.87 g/mol. Its IUPAC name is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate.

Molecular Properties

Compound Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
PubChem CID71770385
Molecular FormulaC33H64O4
Molecular Weight524.87 g/mol
Exact Mass524.48
IUPAC Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C33H64O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32(34)35-29-31-30-36-33(2,3)37-31/h31H,4-30H2,1-3H3/t31-/m1/s1
InChIKeyQOQMPWLTCCLOSP-WJOKGBTCSA-N
XLogP10.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 510.45
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

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661
[(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 [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate?
The IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate (CID 71770385) is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate.
What is the SMILES notation for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate?
The canonical SMILES for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1.
What is the InChIKey of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate?
The InChIKey is QOQMPWLTCCLOSP-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H64O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32(34)35-29-31-30-36-33(2,3)37-31/h31H,4-30H2,1-3H3/t31-/m1/s1.
What are the key properties of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate?
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate has a molecular weight of 524.87 g/mol, XLogP of 10.45, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate is sourced from PubChem (CID 71770385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).