5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane

C29H40O3 — CID 19834752

IUPAC5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane
SMILESC=CCCCCC1COC(c2ccc(-c3ccc(OCCCC(C)CC)cc3)cc2)OC1
InChIInChI=1S/C29H40O3/c1-4-6-7-8-11-24-21-31-29(32-22-24)27-14-12-25(13-15-27)26-16-18-28(19-17-26)30-20-9-10-23(3)5-2/h4,12-19,23-24,29H,1,5-11,20-22H2,2-3H3
InChIKeyQFODPXKBXSTFLQ-UHFFFAOYSA-N
MW436.64 g/mol
LogP7.97
Rot. Bonds13

About 5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane

5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane (PubChem CID 19834752) has the molecular formula C29H40O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is 5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane
PubChem CID19834752
Molecular FormulaC29H40O3
Molecular Weight436.64 g/mol
Exact Mass436.30
IUPAC Name5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane
SMILESC=CCCCCC1COC(c2ccc(-c3ccc(OCCCC(C)CC)cc3)cc2)OC1
InChIInChI=1S/C29H40O3/c1-4-6-7-8-11-24-21-31-29(32-22-24)27-14-12-25(13-15-27)26-16-18-28(19-17-26)30-20-9-10-23(3)5-2/h4,12-19,23-24,29H,1,5-11,20-22H2,2-3H3
InChIKeyQFODPXKBXSTFLQ-UHFFFAOYSA-N
XLogP7.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.97
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 5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane?
The IUPAC name of 5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane (CID 19834752) is 5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane.
What is the SMILES notation for 5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane?
The canonical SMILES for 5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane is C=CCCCCC1COC(c2ccc(-c3ccc(OCCCC(C)CC)cc3)cc2)OC1.
What is the InChIKey of 5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane?
The InChIKey is QFODPXKBXSTFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O3/c1-4-6-7-8-11-24-21-31-29(32-22-24)27-14-12-25(13-15-27)26-16-18-28(19-17-26)30-20-9-10-23(3)5-2/h4,12-19,23-24,29H,1,5-11,20-22H2,2-3H3.
What are the key properties of 5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane?
5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane has a molecular weight of 436.64 g/mol, XLogP of 7.97, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane is sourced from PubChem (CID 19834752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).