bis[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methyl] butanedioate

C18H30O8 — CID 139293602

IUPACbis[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methyl] butanedioate
SMILESCCC1(C)OCC(COC(=O)CCC(=O)OCC2COC(C)(CC)O2)O1
InChIInChI=1S/C18H30O8/c1-5-17(3)23-11-13(25-17)9-21-15(19)7-8-16(20)22-10-14-12-24-18(4,6-2)26-14/h13-14H,5-12H2,1-4H3
InChIKeyQVAZQCSWGGSVLX-UHFFFAOYSA-N
MW374.43 g/mol
LogP1.94
Rot. Bonds9

About bis[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methyl] butanedioate

bis[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methyl] butanedioate (PubChem CID 139293602) has the molecular formula C18H30O8 and a molecular weight of 374.43 g/mol. Its IUPAC name is bis[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methyl] butanedioate.

Molecular Properties

Compound Namebis[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methyl] butanedioate
PubChem CID139293602
Molecular FormulaC18H30O8
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Namebis[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methyl] butanedioate
SMILESCCC1(C)OCC(COC(=O)CCC(=O)OCC2COC(C)(CC)O2)O1
InChIInChI=1S/C18H30O8/c1-5-17(3)23-11-13(25-17)9-21-15(19)7-8-16(20)22-10-14-12-24-18(4,6-2)26-14/h13-14H,5-12H2,1-4H3
InChIKeyQVAZQCSWGGSVLX-UHFFFAOYSA-N
XLogP1.94
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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 heptacosanoate
CID 71770385
2,4-diethyl-2-methyl-1,3-dioxolane
CID 59435311
2-[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 165341124
(7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl butanoate
CID 57204573
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate
CID 10688302
[(2S,4S)-2-methyl-2-nonyl-1,3-dioxolan-4-yl]methyl carbamate
CID 76959250
4-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylidenebutanoic acid
CID 90355809
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid
CID 145333613
(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 bis[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methyl] butanedioate?
The IUPAC name of bis[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methyl] butanedioate (CID 139293602) is bis[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methyl] butanedioate.
What is the SMILES notation for bis[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methyl] butanedioate?
The canonical SMILES for bis[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methyl] butanedioate is CCC1(C)OCC(COC(=O)CCC(=O)OCC2COC(C)(CC)O2)O1.
What is the InChIKey of bis[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methyl] butanedioate?
The InChIKey is QVAZQCSWGGSVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O8/c1-5-17(3)23-11-13(25-17)9-21-15(19)7-8-16(20)22-10-14-12-24-18(4,6-2)26-14/h13-14H,5-12H2,1-4H3.
What are the key properties of bis[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methyl] butanedioate?
bis[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methyl] butanedioate has a molecular weight of 374.43 g/mol, XLogP of 1.94, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methyl] butanedioate is sourced from PubChem (CID 139293602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).