carbon dioxide;4-(2-propylheptoxymethyl)-1,3-dioxolan-2-one;2-(2-propylheptoxymethyl)oxirane

C28H52O8 — CID 158637776

IUPACcarbon dioxide;4-(2-propylheptoxymethyl)-1,3-dioxolan-2-one;2-(2-propylheptoxymethyl)oxirane
SMILESCCCCCC(CCC)COCC1CO1.CCCCCC(CCC)COCC1COC(=O)O1.O=C=O
InChIInChI=1S/C14H26O4.C13H26O2.CO2/c1-3-5-6-8-12(7-4-2)9-16-10-13-11-17-14(15)18-13;1-3-5-6-8-12(7-4-2)9-14-10-13-11-15-13;2-1-3/h12-13H,3-11H2,1-2H3;12-13H,3-11H2,1-2H3;
InChIKeyHZZGQEMQOAJLCN-UHFFFAOYSA-N
MW516.72 g/mol
LogP6.35
Rot. Bonds20

About carbon dioxide;4-(2-propylheptoxymethyl)-1,3-dioxolan-2-one;2-(2-propylheptoxymethyl)oxirane

carbon dioxide;4-(2-propylheptoxymethyl)-1,3-dioxolan-2-one;2-(2-propylheptoxymethyl)oxirane (PubChem CID 158637776) has the molecular formula C28H52O8 and a molecular weight of 516.72 g/mol. Its IUPAC name is carbon dioxide;4-(2-propylheptoxymethyl)-1,3-dioxolan-2-one;2-(2-propylheptoxymethyl)oxirane.

Molecular Properties

Compound Namecarbon dioxide;4-(2-propylheptoxymethyl)-1,3-dioxolan-2-one;2-(2-propylheptoxymethyl)oxirane
PubChem CID158637776
Molecular FormulaC28H52O8
Molecular Weight516.72 g/mol
Exact Mass516.37
IUPAC Namecarbon dioxide;4-(2-propylheptoxymethyl)-1,3-dioxolan-2-one;2-(2-propylheptoxymethyl)oxirane
SMILESCCCCCC(CCC)COCC1CO1.CCCCCC(CCC)COCC1COC(=O)O1.O=C=O
InChIInChI=1S/C14H26O4.C13H26O2.CO2/c1-3-5-6-8-12(7-4-2)9-16-10-13-11-17-14(15)18-13;1-3-5-6-8-12(7-4-2)9-14-10-13-11-15-13;2-1-3/h12-13H,3-11H2,1-2H3;12-13H,3-11H2,1-2H3;
InChIKeyHZZGQEMQOAJLCN-UHFFFAOYSA-N
XLogP6.35
TPSA100.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(oxiran-2-ylmethoxymethyl)heptoxymethyl]oxirane
CID 87215006
4-(oxiran-2-ylmethoxymethyl)-1,3-dioxolan-2-one
CID 13170397
carbon dioxide;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane;bis(4-[[3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]-2,2-bis[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]propoxy]methyl]-1,3-dioxolan-2-one)
CID 160740961
(2R)-2-[[(2R)-2-ethylhexoxy]methyl]oxirane
CID 36688279
sodium;oxiran-2-ylmethyl 2-ethylhexanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate;iodide
CID 158205489
2-(3-propylheptoxymethyl)oxirane
CID 169085823
2-[[4-hexadecoxy-3-(hexadecoxymethyl)butoxy]methyl]oxirane
CID 101085223
4-(2-propylheptoxymethyl)nonane
CID 56652319
4-octadecyl-1,3-dioxolan-2-one
CID 139653097
(4S)-4-octyl-1,3-dioxolan-2-one
CID 129382353
(4R)-4-hexyl-1,3-dioxolan-2-one
CID 15403459
4-(butoxymethyl)-1,3-dioxolan-2-one;2-(butoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
CID 158931989

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-(2-propylheptoxymethyl)-1,3-dioxolan-2-one;2-(2-propylheptoxymethyl)oxirane?
The IUPAC name of carbon dioxide;4-(2-propylheptoxymethyl)-1,3-dioxolan-2-one;2-(2-propylheptoxymethyl)oxirane (CID 158637776) is carbon dioxide;4-(2-propylheptoxymethyl)-1,3-dioxolan-2-one;2-(2-propylheptoxymethyl)oxirane.
What is the SMILES notation for carbon dioxide;4-(2-propylheptoxymethyl)-1,3-dioxolan-2-one;2-(2-propylheptoxymethyl)oxirane?
The canonical SMILES for carbon dioxide;4-(2-propylheptoxymethyl)-1,3-dioxolan-2-one;2-(2-propylheptoxymethyl)oxirane is CCCCCC(CCC)COCC1CO1.CCCCCC(CCC)COCC1COC(=O)O1.O=C=O.
What is the InChIKey of carbon dioxide;4-(2-propylheptoxymethyl)-1,3-dioxolan-2-one;2-(2-propylheptoxymethyl)oxirane?
The InChIKey is HZZGQEMQOAJLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4.C13H26O2.CO2/c1-3-5-6-8-12(7-4-2)9-16-10-13-11-17-14(15)18-13;1-3-5-6-8-12(7-4-2)9-14-10-13-11-15-13;2-1-3/h12-13H,3-11H2,1-2H3;12-13H,3-11H2,1-2H3;.
What are the key properties of carbon dioxide;4-(2-propylheptoxymethyl)-1,3-dioxolan-2-one;2-(2-propylheptoxymethyl)oxirane?
carbon dioxide;4-(2-propylheptoxymethyl)-1,3-dioxolan-2-one;2-(2-propylheptoxymethyl)oxirane has a molecular weight of 516.72 g/mol, XLogP of 6.35, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-(2-propylheptoxymethyl)-1,3-dioxolan-2-one;2-(2-propylheptoxymethyl)oxirane is sourced from PubChem (CID 158637776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).