ethyl (2E)-2-[(2R,6R)-2,6-dipropyl-1,3-dioxan-4-ylidene]acetate

C14H24O4 — CID 135005582

IUPACethyl (2E)-2-[(2R,6R)-2,6-dipropyl-1,3-dioxan-4-ylidene]acetate
SMILESCCC[C@@H]1C/C(=C\C(=O)OCC)O[C@H](CCC)O1
InChIInChI=1S/C14H24O4/c1-4-7-11-9-12(10-13(15)16-6-3)18-14(17-11)8-5-2/h10-11,14H,4-9H2,1-3H3/b12-10+/t11-,14-/m1/s1
InChIKeyNYMDSXHOUBQZIZ-UMEZHTNUSA-N
MW256.34 g/mol
LogP3.17
Rot. Bonds6

About ethyl (2E)-2-[(2R,6R)-2,6-dipropyl-1,3-dioxan-4-ylidene]acetate

ethyl (2E)-2-[(2R,6R)-2,6-dipropyl-1,3-dioxan-4-ylidene]acetate (PubChem CID 135005582) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl (2E)-2-[(2R,6R)-2,6-dipropyl-1,3-dioxan-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(2R,6R)-2,6-dipropyl-1,3-dioxan-4-ylidene]acetate
PubChem CID135005582
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameethyl (2E)-2-[(2R,6R)-2,6-dipropyl-1,3-dioxan-4-ylidene]acetate
SMILESCCC[C@@H]1C/C(=C\C(=O)OCC)O[C@H](CCC)O1
InChIInChI=1S/C14H24O4/c1-4-7-11-9-12(10-13(15)16-6-3)18-14(17-11)8-5-2/h10-11,14H,4-9H2,1-3H3/b12-10+/t11-,14-/m1/s1
InChIKeyNYMDSXHOUBQZIZ-UMEZHTNUSA-N
XLogP3.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2E)-2-[(2R,6R)-2,6-dipropyl-1,3-dioxan-4-ylidene]acetate with MolForge

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Related Compounds

(3E,6R,9E,12S,14R)-12-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 11688193
actinium;propan-2-yl 2-[(2R,6S)-2,6-di(phenyl)-1,3-dioxan-4-ylidene]acetate
CID 6610172
6-Butyl-4-methoxy-5,6-dihydro-2-pyrone
CID 15470479
ethyl (E)-3-[(4R,6R)-6-methyl-1,3-dioxan-4-yl]prop-2-enoate
CID 15695835
6-[(2R)-2-hydroxyhex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 24864970
4-Ethoxy-2-propyl-2,3-dihydropyran-6-one
CID 102137116
6-[(2S)-2-hydroxynonyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 102301597
ethyl (E)-5-(1,3-dioxan-2-yl)-3-methylpent-2-enoate
CID 132536224
methyl (Z)-4-[(4R,6R)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate
CID 134860775
ethyl (E)-3-[(4R)-1,5-dioxaspiro[5.5]undecan-4-yl]prop-2-enoate
CID 155931299
ethyl (E)-6-(1,3-dioxan-2-yl)hex-2-enoate
CID 176434308
ethyl (E,5R)-5-(oxan-2-yloxy)hex-2-enoate
CID 10847747

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(2R,6R)-2,6-dipropyl-1,3-dioxan-4-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(2R,6R)-2,6-dipropyl-1,3-dioxan-4-ylidene]acetate (CID 135005582) is ethyl (2E)-2-[(2R,6R)-2,6-dipropyl-1,3-dioxan-4-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(2R,6R)-2,6-dipropyl-1,3-dioxan-4-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(2R,6R)-2,6-dipropyl-1,3-dioxan-4-ylidene]acetate is CCC[C@@H]1C/C(=C\C(=O)OCC)O[C@H](CCC)O1.
What is the InChIKey of ethyl (2E)-2-[(2R,6R)-2,6-dipropyl-1,3-dioxan-4-ylidene]acetate?
The InChIKey is NYMDSXHOUBQZIZ-UMEZHTNUSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-7-11-9-12(10-13(15)16-6-3)18-14(17-11)8-5-2/h10-11,14H,4-9H2,1-3H3/b12-10+/t11-,14-/m1/s1.
What are the key properties of ethyl (2E)-2-[(2R,6R)-2,6-dipropyl-1,3-dioxan-4-ylidene]acetate?
ethyl (2E)-2-[(2R,6R)-2,6-dipropyl-1,3-dioxan-4-ylidene]acetate has a molecular weight of 256.34 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(2R,6R)-2,6-dipropyl-1,3-dioxan-4-ylidene]acetate is sourced from PubChem (CID 135005582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).