3-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-2-methylcyclopentan-1-ol

C18H32F2O3 — CID 142123062

IUPAC3-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-2-methylcyclopentan-1-ol
SMILESCCCCCCC(F)(F)C1(CCC2CCC(O)C2C)OCCO1
InChIInChI=1S/C18H32F2O3/c1-3-4-5-6-10-17(19,20)18(22-12-13-23-18)11-9-15-7-8-16(21)14(15)2/h14-16,21H,3-13H2,1-2H3
InChIKeyJWLBPAAJQUMWTG-UHFFFAOYSA-N
MW334.45 g/mol
LogP4.52
Rot. Bonds9

About 3-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-2-methylcyclopentan-1-ol

3-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-2-methylcyclopentan-1-ol (PubChem CID 142123062) has the molecular formula C18H32F2O3 and a molecular weight of 334.45 g/mol. Its IUPAC name is 3-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-2-methylcyclopentan-1-ol.

Molecular Properties

Compound Name3-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-2-methylcyclopentan-1-ol
PubChem CID142123062
Molecular FormulaC18H32F2O3
Molecular Weight334.45 g/mol
Exact Mass334.23
IUPAC Name3-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-2-methylcyclopentan-1-ol
SMILESCCCCCCC(F)(F)C1(CCC2CCC(O)C2C)OCCO1
InChIInChI=1S/C18H32F2O3/c1-3-4-5-6-10-17(19,20)18(22-12-13-23-18)11-9-15-7-8-16(21)14(15)2/h14-16,21H,3-13H2,1-2H3
InChIKeyJWLBPAAJQUMWTG-UHFFFAOYSA-N
XLogP4.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5R)-4-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-5-methylcyclopentane-1,3-diol
CID 68308097
7-[(8S,9R)-8-[(3R)-4,4-difluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
CID 152747701
7-[(8S,9R)-8-[(3S)-4,4-difluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
CID 152747705
1-(2,4-Diethylcyclopentyl)-5-(1,3-dioxolan-2-yl)pentan-1-ol
CID 23560898
Actinium;1-(2,4-diethylcyclopentyl)-5-(1,3-dioxolan-2-yl)pentan-1-ol
CID 23560899
cis-(1S,2R)-3-methyl-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-ol
CID 67523076
1-[(8S,9R)-9-(7-hydroxy-7-methyloctyl)-1,4-dioxaspiro[4.4]nonan-8-yl]-3-methyloctan-3-ol
CID 68123661
1-[(8S,9R)-9-heptyl-1,4-dioxaspiro[4.4]nonan-8-yl]-3-methylhexan-3-ol
CID 68123988
trans-(1R,2R)-3-methyl-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-ol
CID 68746614
(3R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-ol
CID 70841368
(1R,2R,3S)-3-methyl-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-ol
CID 71081092
(1R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-(hydroxymethyl)cyclopentan-1-ol
CID 90350393

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-2-methylcyclopentan-1-ol?
The IUPAC name of 3-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-2-methylcyclopentan-1-ol (CID 142123062) is 3-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-2-methylcyclopentan-1-ol.
What is the SMILES notation for 3-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-2-methylcyclopentan-1-ol?
The canonical SMILES for 3-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-2-methylcyclopentan-1-ol is CCCCCCC(F)(F)C1(CCC2CCC(O)C2C)OCCO1.
What is the InChIKey of 3-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-2-methylcyclopentan-1-ol?
The InChIKey is JWLBPAAJQUMWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F2O3/c1-3-4-5-6-10-17(19,20)18(22-12-13-23-18)11-9-15-7-8-16(21)14(15)2/h14-16,21H,3-13H2,1-2H3.
What are the key properties of 3-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-2-methylcyclopentan-1-ol?
3-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-2-methylcyclopentan-1-ol has a molecular weight of 334.45 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-2-methylcyclopentan-1-ol is sourced from PubChem (CID 142123062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).