ethyl (E)-3-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]prop-2-enoate

C18H32O4 — CID 10519209

IUPACethyl (E)-3-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]prop-2-enoate
SMILESCCCCCC[C@H]1C[C@H](/C=C/C(=O)OCC)O[C@@H](C(C)C)O1
InChIInChI=1S/C18H32O4/c1-5-7-8-9-10-15-13-16(11-12-17(19)20-6-2)22-18(21-15)14(3)4/h11-12,14-16,18H,5-10,13H2,1-4H3/b12-11+/t15-,16-,18-/m0/s1
InChIKeyKIILHZWFERZEGM-QRVYWQKKSA-N
MW312.45 g/mol
LogP4.23
Rot. Bonds9

About ethyl (E)-3-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]prop-2-enoate

ethyl (E)-3-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]prop-2-enoate (PubChem CID 10519209) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is ethyl (E)-3-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]prop-2-enoate
PubChem CID10519209
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Nameethyl (E)-3-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]prop-2-enoate
SMILESCCCCCC[C@H]1C[C@H](/C=C/C(=O)OCC)O[C@@H](C(C)C)O1
InChIInChI=1S/C18H32O4/c1-5-7-8-9-10-15-13-16(11-12-17(19)20-6-2)22-18(21-15)14(3)4/h11-12,14-16,18H,5-10,13H2,1-4H3/b12-11+/t15-,16-,18-/m0/s1
InChIKeyKIILHZWFERZEGM-QRVYWQKKSA-N
XLogP4.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.23
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)-3-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(3-acetoxy-6-undec-10-enoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 388310
ethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate
CID 10714243
ethyl (E,4R)-4-hydroxy-14-(oxan-2-yloxy)tetradec-2-enoate
CID 11025073
(1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one
CID 11336816
(2R,5S,7S,8Z)-7-methoxy-5-(methoxymethoxy)-2-methyl-2,3,4,5,6,7-hexahydrooxecin-10-one
CID 25172122
ethyl (E,4S)-4-(methoxymethoxy)tridec-2-enoate
CID 56650371
Ethyl (2e)-4-[(4s,6r)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]but-2-enoate
CID 71725462
(3-acetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 74029337
Ethyl (2e,5s)-6-[(4r)-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhex-2-enoate
CID 129758290
(3E,5S,8S,14S)-5,8-bis(methoxymethoxy)-14-methyl-1-oxacyclotetradec-3-en-2-one
CID 134853593
ethyl (E,4R)-4-cyclohexyl-4-(oxan-2-yloxy)but-2-enoate
CID 135005484
ethyl (E,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate
CID 135006288

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]prop-2-enoate (CID 10519209) is ethyl (E)-3-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]prop-2-enoate is CCCCCC[C@H]1C[C@H](/C=C/C(=O)OCC)O[C@@H](C(C)C)O1.
What is the InChIKey of ethyl (E)-3-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]prop-2-enoate?
The InChIKey is KIILHZWFERZEGM-QRVYWQKKSA-N. The full InChI is InChI=1S/C18H32O4/c1-5-7-8-9-10-15-13-16(11-12-17(19)20-6-2)22-18(21-15)14(3)4/h11-12,14-16,18H,5-10,13H2,1-4H3/b12-11+/t15-,16-,18-/m0/s1.
What are the key properties of ethyl (E)-3-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]prop-2-enoate?
ethyl (E)-3-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]prop-2-enoate has a molecular weight of 312.45 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]prop-2-enoate is sourced from PubChem (CID 10519209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).