bis[1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl] hex-3-enedioate

C18H20O10 — CID 157274582

IUPACbis[1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl] hex-3-enedioate
SMILESCc1oc(=O)oc1C(C)OC(=O)CC=CCC(=O)OC(C)c1oc(=O)oc1C
InChIInChI=1S/C18H20O10/c1-9(15-11(3)25-17(21)27-15)23-13(19)7-5-6-8-14(20)24-10(2)16-12(4)26-18(22)28-16/h5-6,9-10H,7-8H2,1-4H3
InChIKeyAYYDJHVHQHBAOA-UHFFFAOYSA-N
MW396.35 g/mol
LogP2.64
Rot. Bonds8

About bis[1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl] hex-3-enedioate

bis[1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl] hex-3-enedioate (PubChem CID 157274582) has the molecular formula C18H20O10 and a molecular weight of 396.35 g/mol. Its IUPAC name is bis[1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl] hex-3-enedioate.

Molecular Properties

Compound Namebis[1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl] hex-3-enedioate
PubChem CID157274582
Molecular FormulaC18H20O10
Molecular Weight396.35 g/mol
Exact Mass396.11
IUPAC Namebis[1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl] hex-3-enedioate
SMILESCc1oc(=O)oc1C(C)OC(=O)CC=CCC(=O)OC(C)c1oc(=O)oc1C
InChIInChI=1S/C18H20O10/c1-9(15-11(3)25-17(21)27-15)23-13(19)7-5-6-8-14(20)24-10(2)16-12(4)26-18(22)28-16/h5-6,9-10H,7-8H2,1-4H3
InChIKeyAYYDJHVHQHBAOA-UHFFFAOYSA-N
XLogP2.64
TPSA139.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis[1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl] hex-3-enedioate 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

7E-Mycosinyl acetate
CID 5458646
[(2E,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
CID 14167380
[(2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
CID 44575224
(2-Hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl) acetate
CID 327392
[(3Z)-3-hexa-2,4-diynylidene-4,9-dioxaspiro[4.4]nona-1,7-dien-6-yl] acetate
CID 6375530
[(2E,5R,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
CID 92269932
[(2E,5S,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
CID 92269933
[(2Z,5R,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
CID 92973365
[(2Z,5S,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
CID 92973366
[(2E,5S,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
CID 162983960
[(2E,5R,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
CID 162983961
[(2Z,5R,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
CID 162983963

Frequently Asked Questions

What is the IUPAC name of bis[1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl] hex-3-enedioate?
The IUPAC name of bis[1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl] hex-3-enedioate (CID 157274582) is bis[1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl] hex-3-enedioate.
What is the SMILES notation for bis[1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl] hex-3-enedioate?
The canonical SMILES for bis[1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl] hex-3-enedioate is Cc1oc(=O)oc1C(C)OC(=O)CC=CCC(=O)OC(C)c1oc(=O)oc1C.
What is the InChIKey of bis[1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl] hex-3-enedioate?
The InChIKey is AYYDJHVHQHBAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O10/c1-9(15-11(3)25-17(21)27-15)23-13(19)7-5-6-8-14(20)24-10(2)16-12(4)26-18(22)28-16/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of bis[1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl] hex-3-enedioate?
bis[1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl] hex-3-enedioate has a molecular weight of 396.35 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl] hex-3-enedioate is sourced from PubChem (CID 157274582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).