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

C13H24O4 — CID 102354912

IUPAC[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptanoate
SMILESCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C13H24O4/c1-4-5-6-7-8-12(14)15-9-11-10-16-13(2,3)17-11/h11H,4-10H2,1-3H3/t11-/m1/s1
InChIKeyWXVNSIYHSSNMHW-LLVKDONJSA-N
MW244.33 g/mol
LogP2.65
Rot. Bonds7

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

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptanoate (PubChem CID 102354912) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptanoate.

Molecular Properties

Compound Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptanoate
PubChem CID102354912
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptanoate
SMILESCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C13H24O4/c1-4-5-6-7-8-12(14)15-9-11-10-16-13(2,3)17-11/h11H,4-10H2,1-3H3/t11-/m1/s1
InChIKeyWXVNSIYHSSNMHW-LLVKDONJSA-N
XLogP2.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.65
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

Triheptanoin
CID 69286
Octadecanoic acid, 1,4-dioxaspiro[4.5]dec-2-ylmethyl ester
CID 57375926
Hexadecanoic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
CID 541241
1,2-Isopropylidene-3-decanoylglycerol
CID 171586
(2-Methyl-2-pentyl-1,3-dioxolan-4-yl)methyl acetate
CID 45286
Methyl 8-[5-(2-acetyloxyoctyl)-1,3-dioxolan-4-yl]octanoate
CID 53317999
Ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate
CID 53321944
1,2-Diacetyl-3-decanoylglycerol
CID 129108
Decanoic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
CID 623166
Octanoic acid, 2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl ester
CID 116724
1,3-Dioxolane-2,2-dipropanoic acid, diethyl ester
CID 285696
3-Octanoyloxy-4-butanolide
CID 14574411

Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptanoate?
The IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptanoate (CID 102354912) is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptanoate.
What is the SMILES notation for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptanoate?
The canonical SMILES for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptanoate is CCCCCCC(=O)OC[C@@H]1COC(C)(C)O1.
What is the InChIKey of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptanoate?
The InChIKey is WXVNSIYHSSNMHW-LLVKDONJSA-N. The full InChI is InChI=1S/C13H24O4/c1-4-5-6-7-8-12(14)15-9-11-10-16-13(2,3)17-11/h11H,4-10H2,1-3H3/t11-/m1/s1.
What are the key properties of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptanoate?
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptanoate has a molecular weight of 244.33 g/mol, XLogP of 2.65, 7 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 heptanoate is sourced from PubChem (CID 102354912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).