1-tridecoxyprop-2-enylbenzene

C22H36O — CID 139672746

IUPAC1-tridecoxyprop-2-enylbenzene
SMILESC=CC(OCCCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C22H36O/c1-3-5-6-7-8-9-10-11-12-13-17-20-23-22(4-2)21-18-15-14-16-19-21/h4,14-16,18-19,22H,2-3,5-13,17,20H2,1H3
InChIKeyODCJJLMJFKBIDH-UHFFFAOYSA-N
MW316.53 g/mol
LogP7.24
Rot. Bonds15

About 1-tridecoxyprop-2-enylbenzene

1-tridecoxyprop-2-enylbenzene (PubChem CID 139672746) has the molecular formula C22H36O and a molecular weight of 316.53 g/mol. Its IUPAC name is 1-tridecoxyprop-2-enylbenzene.

Molecular Properties

Compound Name1-tridecoxyprop-2-enylbenzene
PubChem CID139672746
Molecular FormulaC22H36O
Molecular Weight316.53 g/mol
Exact Mass316.28
IUPAC Name1-tridecoxyprop-2-enylbenzene
SMILESC=CC(OCCCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C22H36O/c1-3-5-6-7-8-9-10-11-12-13-17-20-23-22(4-2)21-18-15-14-16-19-21/h4,14-16,18-19,22H,2-3,5-13,17,20H2,1H3
InChIKeyODCJJLMJFKBIDH-UHFFFAOYSA-N
XLogP7.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-nonadecoxyprop-2-enylbenzene
CID 139672742
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
didecoxymethylbenzene
CID 150039155
1-dodecoxyhexylbenzene
CID 174774790
nonoxy(phenyl)methanol
CID 70405769
octadecoxy(phenyl)methanol
CID 141167921
1-(1-phenylpentoxy)prop-2-enylbenzene
CID 173002800
1-pentoxypropylbenzene
CID 57033372
(2-methyl-1-pentadecoxyprop-2-enyl)benzene
CID 139672728
1-[2-(1-phenylprop-2-enoxy)ethylsulfanyl]prop-2-enylbenzene
CID 67821654
1-pentoxyethylbenzene;hydrate
CID 174634303
1-pentoxybutylbenzene
CID 173061669

Frequently Asked Questions

What is the IUPAC name of 1-tridecoxyprop-2-enylbenzene?
The IUPAC name of 1-tridecoxyprop-2-enylbenzene (CID 139672746) is 1-tridecoxyprop-2-enylbenzene.
What is the SMILES notation for 1-tridecoxyprop-2-enylbenzene?
The canonical SMILES for 1-tridecoxyprop-2-enylbenzene is C=CC(OCCCCCCCCCCCCC)c1ccccc1.
What is the InChIKey of 1-tridecoxyprop-2-enylbenzene?
The InChIKey is ODCJJLMJFKBIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O/c1-3-5-6-7-8-9-10-11-12-13-17-20-23-22(4-2)21-18-15-14-16-19-21/h4,14-16,18-19,22H,2-3,5-13,17,20H2,1H3.
What are the key properties of 1-tridecoxyprop-2-enylbenzene?
1-tridecoxyprop-2-enylbenzene has a molecular weight of 316.53 g/mol, XLogP of 7.24, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tridecoxyprop-2-enylbenzene is sourced from PubChem (CID 139672746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).