5-(tripropoxymethyl)tridec-1-enylbenzene

C29H50O3 — CID 152662617

IUPAC5-(tripropoxymethyl)tridec-1-enylbenzene
SMILESCCCCCCCCC(CCC=Cc1ccccc1)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C29H50O3/c1-5-9-10-11-12-16-22-28(23-18-17-21-27-19-14-13-15-20-27)29(30-24-6-2,31-25-7-3)32-26-8-4/h13-15,17,19-21,28H,5-12,16,18,22-26H2,1-4H3
InChIKeyZJVWJEBTTOLUFE-UHFFFAOYSA-N
MW446.72 g/mol
LogP8.78
Rot. Bonds21

About 5-(tripropoxymethyl)tridec-1-enylbenzene

5-(tripropoxymethyl)tridec-1-enylbenzene (PubChem CID 152662617) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is 5-(tripropoxymethyl)tridec-1-enylbenzene.

Molecular Properties

Compound Name5-(tripropoxymethyl)tridec-1-enylbenzene
PubChem CID152662617
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Name5-(tripropoxymethyl)tridec-1-enylbenzene
SMILESCCCCCCCCC(CCC=Cc1ccccc1)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C29H50O3/c1-5-9-10-11-12-16-22-28(23-18-17-21-27-19-14-13-15-20-27)29(30-24-6-2,31-25-7-3)32-26-8-4/h13-15,17,19-21,28H,5-12,16,18,22-26H2,1-4H3
InChIKeyZJVWJEBTTOLUFE-UHFFFAOYSA-N
XLogP8.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[4-(tripropoxymethyl)dodecyl]aniline
CID 151444668
[(E)-octadec-1-enyl]benzene
CID 22722345
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CID 173236417
6-bromododec-1-enylbenzene
CID 158445223
6-chlorododec-1-enylbenzene
CID 150262306
1-iodo-4-(tripropoxymethyl)dodecane
CID 151194630
5-(tripropoxymethyl)tridecanenitrile
CID 152551065
1-iodo-5-(tripropoxymethyl)tridecane
CID 150356922
[(E,5R)-5-butylsulfanylhex-1-enyl]benzene
CID 102577338
3-nonoxyprop-1-enylbenzene
CID 91487084
3-henicosoxyprop-1-enylbenzene
CID 139660432
1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene
CID 172758790

Frequently Asked Questions

What is the IUPAC name of 5-(tripropoxymethyl)tridec-1-enylbenzene?
The IUPAC name of 5-(tripropoxymethyl)tridec-1-enylbenzene (CID 152662617) is 5-(tripropoxymethyl)tridec-1-enylbenzene.
What is the SMILES notation for 5-(tripropoxymethyl)tridec-1-enylbenzene?
The canonical SMILES for 5-(tripropoxymethyl)tridec-1-enylbenzene is CCCCCCCCC(CCC=Cc1ccccc1)C(OCCC)(OCCC)OCCC.
What is the InChIKey of 5-(tripropoxymethyl)tridec-1-enylbenzene?
The InChIKey is ZJVWJEBTTOLUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O3/c1-5-9-10-11-12-16-22-28(23-18-17-21-27-19-14-13-15-20-27)29(30-24-6-2,31-25-7-3)32-26-8-4/h13-15,17,19-21,28H,5-12,16,18,22-26H2,1-4H3.
What are the key properties of 5-(tripropoxymethyl)tridec-1-enylbenzene?
5-(tripropoxymethyl)tridec-1-enylbenzene has a molecular weight of 446.72 g/mol, XLogP of 8.78, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tripropoxymethyl)tridec-1-enylbenzene is sourced from PubChem (CID 152662617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).