1-prop-2-enyl-3-(1,1,1-trimethoxydecan-2-yl)benzene

C22H36O3 — CID 151766433

IUPAC1-prop-2-enyl-3-(1,1,1-trimethoxydecan-2-yl)benzene
SMILESC=CCc1cccc(C(CCCCCCCC)C(OC)(OC)OC)c1
InChIInChI=1S/C22H36O3/c1-6-8-9-10-11-12-17-21(22(23-3,24-4)25-5)20-16-13-15-19(18-20)14-7-2/h7,13,15-16,18,21H,2,6,8-12,14,17H2,1,3-5H3
InChIKeyRRRFVAWRIJZMIT-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.84
Rot. Bonds14

About 1-prop-2-enyl-3-(1,1,1-trimethoxydecan-2-yl)benzene

1-prop-2-enyl-3-(1,1,1-trimethoxydecan-2-yl)benzene (PubChem CID 151766433) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 1-prop-2-enyl-3-(1,1,1-trimethoxydecan-2-yl)benzene.

Molecular Properties

Compound Name1-prop-2-enyl-3-(1,1,1-trimethoxydecan-2-yl)benzene
PubChem CID151766433
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name1-prop-2-enyl-3-(1,1,1-trimethoxydecan-2-yl)benzene
SMILESC=CCc1cccc(C(CCCCCCCC)C(OC)(OC)OC)c1
InChIInChI=1S/C22H36O3/c1-6-8-9-10-11-12-17-21(22(23-3,24-4)25-5)20-16-13-15-19(18-20)14-7-2/h7,13,15-16,18,21H,2,6,8-12,14,17H2,1,3-5H3
InChIKeyRRRFVAWRIJZMIT-UHFFFAOYSA-N
XLogP5.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.84
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene
CID 151007142
1-butyl-3-prop-2-enylbenzene
CID 140596641
1-prop-2-enyl-3-propoxybenzene
CID 91655995
3-(trimethoxymethyl)decylbenzene
CID 151123781
2,2-dimethoxyundecan-3-ylbenzene
CID 152553562
2-(1,1,1-trimethoxydecan-2-yl)phenol
CID 150274664
1-decan-2-yl-3-ethylbenzene
CID 123801933
1-(1-bromoethyl)-3-[3-(triethoxymethyl)undecyl]benzene
CID 151544789
pentane;prop-2-enylbenzene
CID 90884247
1-decan-2-yl-3-octylbenzene
CID 173491759
2-methoxy-1-pentoxy-4-prop-2-enylbenzene
CID 3024287
1-butyl-4-(1,1,1-tributoxydecan-2-yl)benzene
CID 150583077

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-(1,1,1-trimethoxydecan-2-yl)benzene?
The IUPAC name of 1-prop-2-enyl-3-(1,1,1-trimethoxydecan-2-yl)benzene (CID 151766433) is 1-prop-2-enyl-3-(1,1,1-trimethoxydecan-2-yl)benzene.
What is the SMILES notation for 1-prop-2-enyl-3-(1,1,1-trimethoxydecan-2-yl)benzene?
The canonical SMILES for 1-prop-2-enyl-3-(1,1,1-trimethoxydecan-2-yl)benzene is C=CCc1cccc(C(CCCCCCCC)C(OC)(OC)OC)c1.
What is the InChIKey of 1-prop-2-enyl-3-(1,1,1-trimethoxydecan-2-yl)benzene?
The InChIKey is RRRFVAWRIJZMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-6-8-9-10-11-12-17-21(22(23-3,24-4)25-5)20-16-13-15-19(18-20)14-7-2/h7,13,15-16,18,21H,2,6,8-12,14,17H2,1,3-5H3.
What are the key properties of 1-prop-2-enyl-3-(1,1,1-trimethoxydecan-2-yl)benzene?
1-prop-2-enyl-3-(1,1,1-trimethoxydecan-2-yl)benzene has a molecular weight of 348.53 g/mol, XLogP of 5.84, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-(1,1,1-trimethoxydecan-2-yl)benzene is sourced from PubChem (CID 151766433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).