ethyl (2E)-2-[(4R)-4-[3-(2-hexyl-1,3-dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxan-5-ylidene]acetate

C22H38O6 — CID 134971658

IUPACethyl (2E)-2-[(4R)-4-[3-(2-hexyl-1,3-dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxan-5-ylidene]acetate
SMILESCCCCCCC1(CCC[C@H]2OC(C)(C)OC/C2=C\C(=O)OCC)OCCO1
InChIInChI=1S/C22H38O6/c1-5-7-8-9-12-22(25-14-15-26-22)13-10-11-19-18(16-20(23)24-6-2)17-27-21(3,4)28-19/h16,19H,5-15,17H2,1-4H3/b18-16+/t19-/m1/s1
InChIKeyGWAHTXGHSVYWIV-WNZNBFKUSA-N
MW398.54 g/mol
LogP4.51
Rot. Bonds11

About ethyl (2E)-2-[(4R)-4-[3-(2-hexyl-1,3-dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxan-5-ylidene]acetate

ethyl (2E)-2-[(4R)-4-[3-(2-hexyl-1,3-dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxan-5-ylidene]acetate (PubChem CID 134971658) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is ethyl (2E)-2-[(4R)-4-[3-(2-hexyl-1,3-dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxan-5-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(4R)-4-[3-(2-hexyl-1,3-dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxan-5-ylidene]acetate
PubChem CID134971658
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Nameethyl (2E)-2-[(4R)-4-[3-(2-hexyl-1,3-dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxan-5-ylidene]acetate
SMILESCCCCCCC1(CCC[C@H]2OC(C)(C)OC/C2=C\C(=O)OCC)OCCO1
InChIInChI=1S/C22H38O6/c1-5-7-8-9-12-22(25-14-15-26-22)13-10-11-19-18(16-20(23)24-6-2)17-27-21(3,4)28-19/h16,19H,5-15,17H2,1-4H3/b18-16+/t19-/m1/s1
InChIKeyGWAHTXGHSVYWIV-WNZNBFKUSA-N
XLogP4.51
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2E,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 21726159
6,8-Dihydroxy-9-(hydroxymethyl)-4-methyl-1,10-dioxaspiro[4.5]dec-3-en-2-one
CID 163189855
(2Z)-2-(2,4-Hexadiynylidene)-3,4-diacetoxy-1,6-dioxaspiro(4,5)decane
CID 5806109
[(2Z,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 15736703
2-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-2H-furan-5-one
CID 135016298
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-4-iodo-2-methylbut-3-en-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 139249729
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-2-[(3E)-2-methylnona-3,8-dien-2-yl]-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 139249730
[(2Z,3R,4R,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 168327563
Xylariaopyrone C
CID 146683999
Xylariaopyrone D
CID 146684000
(4-Acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl) acetate
CID 318602
4-(7-Acetoxy-2,2-dimethyltetrahydro[1,3]dioxolo[4,5-c]pyran-6-yl)-3-methyl-but-2-enoic acid, methyl ester
CID 5363643

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(4R)-4-[3-(2-hexyl-1,3-dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxan-5-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(4R)-4-[3-(2-hexyl-1,3-dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxan-5-ylidene]acetate (CID 134971658) is ethyl (2E)-2-[(4R)-4-[3-(2-hexyl-1,3-dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxan-5-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(4R)-4-[3-(2-hexyl-1,3-dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxan-5-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(4R)-4-[3-(2-hexyl-1,3-dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxan-5-ylidene]acetate is CCCCCCC1(CCC[C@H]2OC(C)(C)OC/C2=C\C(=O)OCC)OCCO1.
What is the InChIKey of ethyl (2E)-2-[(4R)-4-[3-(2-hexyl-1,3-dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxan-5-ylidene]acetate?
The InChIKey is GWAHTXGHSVYWIV-WNZNBFKUSA-N. The full InChI is InChI=1S/C22H38O6/c1-5-7-8-9-12-22(25-14-15-26-22)13-10-11-19-18(16-20(23)24-6-2)17-27-21(3,4)28-19/h16,19H,5-15,17H2,1-4H3/b18-16+/t19-/m1/s1.
What are the key properties of ethyl (2E)-2-[(4R)-4-[3-(2-hexyl-1,3-dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxan-5-ylidene]acetate?
ethyl (2E)-2-[(4R)-4-[3-(2-hexyl-1,3-dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxan-5-ylidene]acetate has a molecular weight of 398.54 g/mol, XLogP of 4.51, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(4R)-4-[3-(2-hexyl-1,3-dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxan-5-ylidene]acetate is sourced from PubChem (CID 134971658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).