(4S,5S)-4-(4-butoxyphenyl)-5-pent-4-enyl-1,3-dioxane

C19H28O3 — CID 18605202

IUPAC(4S,5S)-4-(4-butoxyphenyl)-5-pent-4-enyl-1,3-dioxane
SMILESC=CCCC[C@H]1COCO[C@@H]1c1ccc(OCCCC)cc1
InChIInChI=1S/C19H28O3/c1-3-5-7-8-17-14-20-15-22-19(17)16-9-11-18(12-10-16)21-13-6-4-2/h3,9-12,17,19H,1,4-8,13-15H2,2H3/t17-,19+/m0/s1
InChIKeyNXNLFAXBJIICFT-PKOBYXMFSA-N
MW304.43 g/mol
LogP4.88
Rot. Bonds9

About (4S,5S)-4-(4-butoxyphenyl)-5-pent-4-enyl-1,3-dioxane

(4S,5S)-4-(4-butoxyphenyl)-5-pent-4-enyl-1,3-dioxane (PubChem CID 18605202) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (4S,5S)-4-(4-butoxyphenyl)-5-pent-4-enyl-1,3-dioxane.

Molecular Properties

Compound Name(4S,5S)-4-(4-butoxyphenyl)-5-pent-4-enyl-1,3-dioxane
PubChem CID18605202
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(4S,5S)-4-(4-butoxyphenyl)-5-pent-4-enyl-1,3-dioxane
SMILESC=CCCC[C@H]1COCO[C@@H]1c1ccc(OCCCC)cc1
InChIInChI=1S/C19H28O3/c1-3-5-7-8-17-14-20-15-22-19(17)16-9-11-18(12-10-16)21-13-6-4-2/h3,9-12,17,19H,1,4-8,13-15H2,2H3/t17-,19+/m0/s1
InChIKeyNXNLFAXBJIICFT-PKOBYXMFSA-N
XLogP4.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(4-butoxyphenyl)-5-pent-4-enyl-1,3-dioxane?
The IUPAC name of (4S,5S)-4-(4-butoxyphenyl)-5-pent-4-enyl-1,3-dioxane (CID 18605202) is (4S,5S)-4-(4-butoxyphenyl)-5-pent-4-enyl-1,3-dioxane.
What is the SMILES notation for (4S,5S)-4-(4-butoxyphenyl)-5-pent-4-enyl-1,3-dioxane?
The canonical SMILES for (4S,5S)-4-(4-butoxyphenyl)-5-pent-4-enyl-1,3-dioxane is C=CCCC[C@H]1COCO[C@@H]1c1ccc(OCCCC)cc1.
What is the InChIKey of (4S,5S)-4-(4-butoxyphenyl)-5-pent-4-enyl-1,3-dioxane?
The InChIKey is NXNLFAXBJIICFT-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H28O3/c1-3-5-7-8-17-14-20-15-22-19(17)16-9-11-18(12-10-16)21-13-6-4-2/h3,9-12,17,19H,1,4-8,13-15H2,2H3/t17-,19+/m0/s1.
What are the key properties of (4S,5S)-4-(4-butoxyphenyl)-5-pent-4-enyl-1,3-dioxane?
(4S,5S)-4-(4-butoxyphenyl)-5-pent-4-enyl-1,3-dioxane has a molecular weight of 304.43 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(4-butoxyphenyl)-5-pent-4-enyl-1,3-dioxane is sourced from PubChem (CID 18605202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).