cyclohexa-1,5-dien-1-yl 3-[4-(acetyloxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate

C16H22O6 — CID 145087155

IUPACcyclohexa-1,5-dien-1-yl 3-[4-(acetyloxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate
SMILESCC(=O)OCC1COC(C)(CCC(=O)OC2=CCCC=C2)O1
InChIInChI=1S/C16H22O6/c1-12(17)19-10-14-11-20-16(2,22-14)9-8-15(18)21-13-6-4-3-5-7-13/h4,6-7,14H,3,5,8-11H2,1-2H3
InChIKeyIUABCKWLEVANJD-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.24
Rot. Bonds6

About cyclohexa-1,5-dien-1-yl 3-[4-(acetyloxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate

cyclohexa-1,5-dien-1-yl 3-[4-(acetyloxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate (PubChem CID 145087155) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl 3-[4-(acetyloxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl 3-[4-(acetyloxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate
PubChem CID145087155
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namecyclohexa-1,5-dien-1-yl 3-[4-(acetyloxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate
SMILESCC(=O)OCC1COC(C)(CCC(=O)OC2=CCCC=C2)O1
InChIInChI=1S/C16H22O6/c1-12(17)19-10-14-11-20-16(2,22-14)9-8-15(18)21-13-6-4-3-5-7-13/h4,6-7,14H,3,5,8-11H2,1-2H3
InChIKeyIUABCKWLEVANJD-UHFFFAOYSA-N
XLogP2.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2E,5R,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate
CID 162940568
[(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate
CID 162940569
[(2E,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate
CID 162940570
[(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] 3-methylbutanoate
CID 163056800
[(2E,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] 3-methylbutanoate
CID 163056801
methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-1,3-dioxolan-4-yl]hept-5-enoate
CID 15755905
5-[(E)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one
CID 134878910
ethyl (Z,4S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)non-5-enoate
CID 10980857
methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-1,3-dioxolan-4-yl]hept-5-enoate
CID 11069154
[(2Z,5R,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate
CID 162940571
[(5R,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate
CID 162940572
ethyl 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoate
CID 151411151

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl 3-[4-(acetyloxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate?
The IUPAC name of cyclohexa-1,5-dien-1-yl 3-[4-(acetyloxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate (CID 145087155) is cyclohexa-1,5-dien-1-yl 3-[4-(acetyloxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl 3-[4-(acetyloxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate?
The canonical SMILES for cyclohexa-1,5-dien-1-yl 3-[4-(acetyloxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate is CC(=O)OCC1COC(C)(CCC(=O)OC2=CCCC=C2)O1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl 3-[4-(acetyloxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate?
The InChIKey is IUABCKWLEVANJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-12(17)19-10-14-11-20-16(2,22-14)9-8-15(18)21-13-6-4-3-5-7-13/h4,6-7,14H,3,5,8-11H2,1-2H3.
What are the key properties of cyclohexa-1,5-dien-1-yl 3-[4-(acetyloxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate?
cyclohexa-1,5-dien-1-yl 3-[4-(acetyloxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate has a molecular weight of 310.35 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl 3-[4-(acetyloxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate is sourced from PubChem (CID 145087155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).