1-(3,3-dimethoxypropyl)-4-propylbenzene;hydron;1-[(E)-3-methoxyprop-2-enyl]-4-propylbenzene;3-(4-propylphenyl)propanal;tritiomethyl hypofluorite

C40H60FO5+ — CID 158551664

IUPAC1-(3,3-dimethoxypropyl)-4-propylbenzene;hydron;1-[(E)-3-methoxyprop-2-enyl]-4-propylbenzene;3-(4-propylphenyl)propanal;tritiomethyl hypofluorite
SMILESCCCc1ccc(C/C=C/OC)cc1.CCCc1ccc(CCC(OC)OC)cc1.CCCc1ccc(CCC=O)cc1.[3H]COF.[H+]
InChIInChI=1S/C14H22O2.C13H18O.C12H16O.CH3FO/c1-4-5-12-6-8-13(9-7-12)10-11-14(15-2)16-3;1-3-5-12-7-9-13(10-8-12)6-4-11-14-2;1-2-4-11-6-8-12(9-7-11)5-3-10-13;1-3-2/h6-9,14H,4-5,10-11H2,1-3H3;4,7-11H,3,5-6H2,1-2H3;6-10H,2-5H2,1H3;1H3/p+1/b;11-4+;;/i;;;1T
InChIKeyHPUHEAYHLZEEEQ-WAZOKLGVSA-O
MW641.92 g/mol
LogP9.93
Rot. Bonds18

About 1-(3,3-dimethoxypropyl)-4-propylbenzene;hydron;1-[(E)-3-methoxyprop-2-enyl]-4-propylbenzene;3-(4-propylphenyl)propanal;tritiomethyl hypofluorite

1-(3,3-dimethoxypropyl)-4-propylbenzene;hydron;1-[(E)-3-methoxyprop-2-enyl]-4-propylbenzene;3-(4-propylphenyl)propanal;tritiomethyl hypofluorite (PubChem CID 158551664) has the molecular formula C40H60FO5+ and a molecular weight of 641.92 g/mol. Its IUPAC name is 1-(3,3-dimethoxypropyl)-4-propylbenzene;hydron;1-[(E)-3-methoxyprop-2-enyl]-4-propylbenzene;3-(4-propylphenyl)propanal;tritiomethyl hypofluorite.

Molecular Properties

Compound Name1-(3,3-dimethoxypropyl)-4-propylbenzene;hydron;1-[(E)-3-methoxyprop-2-enyl]-4-propylbenzene;3-(4-propylphenyl)propanal;tritiomethyl hypofluorite
PubChem CID158551664
Molecular FormulaC40H60FO5+
Molecular Weight641.92 g/mol
Exact Mass641.45
IUPAC Name1-(3,3-dimethoxypropyl)-4-propylbenzene;hydron;1-[(E)-3-methoxyprop-2-enyl]-4-propylbenzene;3-(4-propylphenyl)propanal;tritiomethyl hypofluorite
SMILESCCCc1ccc(C/C=C/OC)cc1.CCCc1ccc(CCC(OC)OC)cc1.CCCc1ccc(CCC=O)cc1.[3H]COF.[H+]
InChIInChI=1S/C14H22O2.C13H18O.C12H16O.CH3FO/c1-4-5-12-6-8-13(9-7-12)10-11-14(15-2)16-3;1-3-5-12-7-9-13(10-8-12)6-4-11-14-2;1-2-4-11-6-8-12(9-7-11)5-3-10-13;1-3-2/h6-9,14H,4-5,10-11H2,1-3H3;4,7-11H,3,5-6H2,1-2H3;6-10H,2-5H2,1H3;1H3/p+1/b;11-4+;;/i;;;1T
InChIKeyHPUHEAYHLZEEEQ-WAZOKLGVSA-O
XLogP9.93
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.92
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyprop-2-enyl)-4-propylbenzene
CID 67159296
1-butyl-4-(3-methoxyprop-2-enyl)benzene
CID 67159821
1-[(E)-but-2-enyl]-4-propylbenzene
CID 12579285
1-(2,2-dimethoxyethyl)-2-(4-propylphenyl)hydrazine
CID 18940925
4-(3,3-dimethoxypropyl)benzoic acid
CID 21477511
1-pent-3-enyl-4-propylbenzene
CID 72599491
3-(4-chlorophenyl)propanal;ethane
CID 142069464
3-(4-pentan-3-ylphenyl)propanal
CID 117292920
methyl 2-amino-4-(4-propylphenyl)butanoate
CID 116851455
3-(4-chlorophenyl)propanal;dihydrochloride
CID 141114380
2-(4-dodecylphenyl)acetaldehyde
CID 175020639
3-[4-(4-methylphenyl)phenyl]propanal
CID 145376842

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethoxypropyl)-4-propylbenzene;hydron;1-[(E)-3-methoxyprop-2-enyl]-4-propylbenzene;3-(4-propylphenyl)propanal;tritiomethyl hypofluorite?
The IUPAC name of 1-(3,3-dimethoxypropyl)-4-propylbenzene;hydron;1-[(E)-3-methoxyprop-2-enyl]-4-propylbenzene;3-(4-propylphenyl)propanal;tritiomethyl hypofluorite (CID 158551664) is 1-(3,3-dimethoxypropyl)-4-propylbenzene;hydron;1-[(E)-3-methoxyprop-2-enyl]-4-propylbenzene;3-(4-propylphenyl)propanal;tritiomethyl hypofluorite.
What is the SMILES notation for 1-(3,3-dimethoxypropyl)-4-propylbenzene;hydron;1-[(E)-3-methoxyprop-2-enyl]-4-propylbenzene;3-(4-propylphenyl)propanal;tritiomethyl hypofluorite?
The canonical SMILES for 1-(3,3-dimethoxypropyl)-4-propylbenzene;hydron;1-[(E)-3-methoxyprop-2-enyl]-4-propylbenzene;3-(4-propylphenyl)propanal;tritiomethyl hypofluorite is CCCc1ccc(C/C=C/OC)cc1.CCCc1ccc(CCC(OC)OC)cc1.CCCc1ccc(CCC=O)cc1.[3H]COF.[H+].
What is the InChIKey of 1-(3,3-dimethoxypropyl)-4-propylbenzene;hydron;1-[(E)-3-methoxyprop-2-enyl]-4-propylbenzene;3-(4-propylphenyl)propanal;tritiomethyl hypofluorite?
The InChIKey is HPUHEAYHLZEEEQ-WAZOKLGVSA-O. The full InChI is InChI=1S/C14H22O2.C13H18O.C12H16O.CH3FO/c1-4-5-12-6-8-13(9-7-12)10-11-14(15-2)16-3;1-3-5-12-7-9-13(10-8-12)6-4-11-14-2;1-2-4-11-6-8-12(9-7-11)5-3-10-13;1-3-2/h6-9,14H,4-5,10-11H2,1-3H3;4,7-11H,3,5-6H2,1-2H3;6-10H,2-5H2,1H3;1H3/p+1/b;11-4+;;/i;;;1T.
What are the key properties of 1-(3,3-dimethoxypropyl)-4-propylbenzene;hydron;1-[(E)-3-methoxyprop-2-enyl]-4-propylbenzene;3-(4-propylphenyl)propanal;tritiomethyl hypofluorite?
1-(3,3-dimethoxypropyl)-4-propylbenzene;hydron;1-[(E)-3-methoxyprop-2-enyl]-4-propylbenzene;3-(4-propylphenyl)propanal;tritiomethyl hypofluorite has a molecular weight of 641.92 g/mol, XLogP of 9.93, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethoxypropyl)-4-propylbenzene;hydron;1-[(E)-3-methoxyprop-2-enyl]-4-propylbenzene;3-(4-propylphenyl)propanal;tritiomethyl hypofluorite is sourced from PubChem (CID 158551664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).