methyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate

C20H36O5 — CID 10882822

IUPACmethyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate
SMILESCOC(=O)CCCCCCC[C@H]1OC(C)(C)O[C@@H]1CCCCCC=O
InChIInChI=1S/C20H36O5/c1-20(2)24-17(18(25-20)14-10-7-8-12-16-21)13-9-5-4-6-11-15-19(22)23-3/h16-18H,4-15H2,1-3H3/t17-,18-/m1/s1
InChIKeyGKIWMIBVPGCITM-QZTJIDSGSA-N
MW356.50 g/mol
LogP4.56
Rot. Bonds14

About methyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate

methyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate (PubChem CID 10882822) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is methyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate
PubChem CID10882822
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Namemethyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate
SMILESCOC(=O)CCCCCCC[C@H]1OC(C)(C)O[C@@H]1CCCCCC=O
InChIInChI=1S/C20H36O5/c1-20(2)24-17(18(25-20)14-10-7-8-12-16-21)13-9-5-4-6-11-15-19(22)23-3/h16-18H,4-15H2,1-3H3/t17-,18-/m1/s1
InChIKeyGKIWMIBVPGCITM-QZTJIDSGSA-N
XLogP4.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate 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

methyl 13-oxotridecanoate
CID 10331995
methyl 10-oxodecanoate
CID 519005
methyl 6-(3-formyloxiran-2-yl)hexanoate
CID 156679498
methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate
CID 10938183
methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate
CID 162225172
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate
CID 14191878
methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate
CID 87560636
methyl 4-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 155291401
methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate
CID 53309116
12,12-dimethoxydodecanoic acid;methyl 12-oxododecanoate
CID 157181601
dimethyl (E)-triacont-15-enedioate
CID 10767955

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate?
The IUPAC name of methyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate (CID 10882822) is methyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate.
What is the SMILES notation for methyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate?
The canonical SMILES for methyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate is COC(=O)CCCCCCC[C@H]1OC(C)(C)O[C@@H]1CCCCCC=O.
What is the InChIKey of methyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate?
The InChIKey is GKIWMIBVPGCITM-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H36O5/c1-20(2)24-17(18(25-20)14-10-7-8-12-16-21)13-9-5-4-6-11-15-19(22)23-3/h16-18H,4-15H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of methyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate?
methyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate has a molecular weight of 356.50 g/mol, XLogP of 4.56, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate is sourced from PubChem (CID 10882822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).