ethyl (E)-4-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]but-2-enoate

C17H30O4 — CID 71725462

IUPACethyl (E)-4-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]but-2-enoate
SMILESCCCCC[C@@H]1C[C@H](C/C=C/C(=O)OCC)OC(C)(C)O1
InChIInChI=1S/C17H30O4/c1-5-7-8-10-14-13-15(21-17(3,4)20-14)11-9-12-16(18)19-6-2/h9,12,14-15H,5-8,10-11,13H2,1-4H3/b12-9+/t14-,15+/m1/s1
InChIKeyIHHHBLAFAVEFDL-NZETUCKYSA-N
MW298.42 g/mol
LogP3.99
Rot. Bonds8

About ethyl (E)-4-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]but-2-enoate

ethyl (E)-4-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]but-2-enoate (PubChem CID 71725462) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is ethyl (E)-4-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]but-2-enoate
PubChem CID71725462
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Nameethyl (E)-4-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]but-2-enoate
SMILESCCCCC[C@@H]1C[C@H](C/C=C/C(=O)OCC)OC(C)(C)O1
InChIInChI=1S/C17H30O4/c1-5-7-8-10-14-13-15(21-17(3,4)20-14)11-9-12-16(18)19-6-2/h9,12,14-15H,5-8,10-11,13H2,1-4H3/b12-9+/t14-,15+/m1/s1
InChIKeyIHHHBLAFAVEFDL-NZETUCKYSA-N
XLogP3.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]but-2-enoate with MolForge

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Related Compounds

Massoia Lactone
CID 642793
5-HYDROXY-2-DODECENOIC ACID delta-LACTONE
CID 61834
(+-)-Massoia lactone
CID 39914
Boronolide
CID 10474298
(2R)-2-[(2R)-2-hydroxypentadecyl]-2,3-dihydropyran-6-one
CID 122178733
(2R)-2-[(Z,2R)-2-hydroxyheptadec-10-enyl]-2,3-dihydropyran-6-one
CID 122178735
(2R)-2-[(Z,2S)-2-hydroxynonadec-10-enyl]-2,3-dihydropyran-6-one
CID 122178736
(2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one
CID 122178737
(6R)-6-Nonyl-5,6-dihydro-2H-pyran-2-one
CID 11629959
(2S)-2-pentadecyl-2,3-dihydropyran-6-one
CID 11681105
(2S)-2-[(Z)-pentadec-8-enyl]-2,3-dihydropyran-6-one
CID 177645228
(S)-(+)-Massoialactone
CID 404821

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]but-2-enoate (CID 71725462) is ethyl (E)-4-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]but-2-enoate is CCCCC[C@@H]1C[C@H](C/C=C/C(=O)OCC)OC(C)(C)O1.
What is the InChIKey of ethyl (E)-4-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]but-2-enoate?
The InChIKey is IHHHBLAFAVEFDL-NZETUCKYSA-N. The full InChI is InChI=1S/C17H30O4/c1-5-7-8-10-14-13-15(21-17(3,4)20-14)11-9-12-16(18)19-6-2/h9,12,14-15H,5-8,10-11,13H2,1-4H3/b12-9+/t14-,15+/m1/s1.
What are the key properties of ethyl (E)-4-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]but-2-enoate?
ethyl (E)-4-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]but-2-enoate has a molecular weight of 298.42 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]but-2-enoate is sourced from PubChem (CID 71725462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).