1-(3,3-difluorobutoxymethyl)-4-ethenyl-2-[(E)-oct-1-enyl]cyclopentane

C20H34F2O — CID 58813218

IUPAC1-(3,3-difluorobutoxymethyl)-4-ethenyl-2-[(E)-oct-1-enyl]cyclopentane
SMILESC=CC1CC(/C=C/CCCCCC)C(COCCC(C)(F)F)C1
InChIInChI=1S/C20H34F2O/c1-4-6-7-8-9-10-11-18-14-17(5-2)15-19(18)16-23-13-12-20(3,21)22/h5,10-11,17-19H,2,4,6-9,12-16H2,1,3H3/b11-10+
InChIKeyRWJZZMQGOJOHMS-ZHACJKMWSA-N
MW328.49 g/mol
LogP6.40
Rot. Bonds12

About 1-(3,3-difluorobutoxymethyl)-4-ethenyl-2-[(E)-oct-1-enyl]cyclopentane

1-(3,3-difluorobutoxymethyl)-4-ethenyl-2-[(E)-oct-1-enyl]cyclopentane (PubChem CID 58813218) has the molecular formula C20H34F2O and a molecular weight of 328.49 g/mol. Its IUPAC name is 1-(3,3-difluorobutoxymethyl)-4-ethenyl-2-[(E)-oct-1-enyl]cyclopentane.

Molecular Properties

Compound Name1-(3,3-difluorobutoxymethyl)-4-ethenyl-2-[(E)-oct-1-enyl]cyclopentane
PubChem CID58813218
Molecular FormulaC20H34F2O
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name1-(3,3-difluorobutoxymethyl)-4-ethenyl-2-[(E)-oct-1-enyl]cyclopentane
SMILESC=CC1CC(/C=C/CCCCCC)C(COCCC(C)(F)F)C1
InChIInChI=1S/C20H34F2O/c1-4-6-7-8-9-10-11-18-14-17(5-2)15-19(18)16-23-13-12-20(3,21)22/h5,10-11,17-19H,2,4,6-9,12-16H2,1,3H3/b11-10+
InChIKeyRWJZZMQGOJOHMS-ZHACJKMWSA-N
XLogP6.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 56.40
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

5-(Octaoxymethyl)-2-norbornene
CID 86185185
5,6-Bis(pentoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 101391568
3-[(Z)-2-[4-ethenyl-2-(2,2,3,3,3-pentafluoropropoxymethyl)cyclopentyl]ethenyl]-1-[(E)-hex-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene
CID 58813225
5-(2,2,3,3,3-Pentafluoropropoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 58813233
4-ethenyl-1-[(E)-hex-1-enyl]-2-(2,2,2-trifluoroethoxymethyl)cyclopentane
CID 58813238
5-(3,3,4,4,4-Pentafluorobutoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 58813239
4-ethenyl-1-[(E)-oct-1-enyl]-2-(3,3,4,4,4-pentafluorobutoxymethyl)cyclopentane
CID 58813241
5-(2,2,2-Trifluoroethoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 58813249
5-[Difluoro-[(2-methylpropan-2-yl)oxy]methyl]bicyclo[2.2.1]hept-2-ene
CID 69024966
5-(3,3,3-Trifluoropropoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 71171150
5-[[3,3,3-Trifluoro-2-methyl-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene
CID 90206057
5-(1,1-Difluoropropoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 118594255

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorobutoxymethyl)-4-ethenyl-2-[(E)-oct-1-enyl]cyclopentane?
The IUPAC name of 1-(3,3-difluorobutoxymethyl)-4-ethenyl-2-[(E)-oct-1-enyl]cyclopentane (CID 58813218) is 1-(3,3-difluorobutoxymethyl)-4-ethenyl-2-[(E)-oct-1-enyl]cyclopentane.
What is the SMILES notation for 1-(3,3-difluorobutoxymethyl)-4-ethenyl-2-[(E)-oct-1-enyl]cyclopentane?
The canonical SMILES for 1-(3,3-difluorobutoxymethyl)-4-ethenyl-2-[(E)-oct-1-enyl]cyclopentane is C=CC1CC(/C=C/CCCCCC)C(COCCC(C)(F)F)C1.
What is the InChIKey of 1-(3,3-difluorobutoxymethyl)-4-ethenyl-2-[(E)-oct-1-enyl]cyclopentane?
The InChIKey is RWJZZMQGOJOHMS-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H34F2O/c1-4-6-7-8-9-10-11-18-14-17(5-2)15-19(18)16-23-13-12-20(3,21)22/h5,10-11,17-19H,2,4,6-9,12-16H2,1,3H3/b11-10+.
What are the key properties of 1-(3,3-difluorobutoxymethyl)-4-ethenyl-2-[(E)-oct-1-enyl]cyclopentane?
1-(3,3-difluorobutoxymethyl)-4-ethenyl-2-[(E)-oct-1-enyl]cyclopentane has a molecular weight of 328.49 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorobutoxymethyl)-4-ethenyl-2-[(E)-oct-1-enyl]cyclopentane is sourced from PubChem (CID 58813218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).