[3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl] hydrogen carbonate;pentylcyclohexane

C29H47FO3 — CID 70425200

IUPAC[3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl] hydrogen carbonate;pentylcyclohexane
SMILESCCCC1CCC(CCc2ccc(OC(=O)O)cc2F)CC1.CCCCCC1CCCCC1
InChIInChI=1S/C18H25FO3.C11H22/c1-2-3-13-4-6-14(7-5-13)8-9-15-10-11-16(12-17(15)19)22-18(20)21;1-2-3-5-8-11-9-6-4-7-10-11/h10-14H,2-9H2,1H3,(H,20,21);11H,2-10H2,1H3
InChIKeyYRLVTRQIYVTGKE-UHFFFAOYSA-N
MW462.69 g/mol
LogP9.57
Rot. Bonds10

About [3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl] hydrogen carbonate;pentylcyclohexane

[3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl] hydrogen carbonate;pentylcyclohexane (PubChem CID 70425200) has the molecular formula C29H47FO3 and a molecular weight of 462.69 g/mol. Its IUPAC name is [3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl] hydrogen carbonate;pentylcyclohexane.

Molecular Properties

Compound Name[3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl] hydrogen carbonate;pentylcyclohexane
PubChem CID70425200
Molecular FormulaC29H47FO3
Molecular Weight462.69 g/mol
Exact Mass462.35
IUPAC Name[3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl] hydrogen carbonate;pentylcyclohexane
SMILESCCCC1CCC(CCc2ccc(OC(=O)O)cc2F)CC1.CCCCCC1CCCCC1
InChIInChI=1S/C18H25FO3.C11H22/c1-2-3-13-4-6-14(7-5-13)8-9-15-10-11-16(12-17(15)19)22-18(20)21;1-2-3-5-8-11-9-6-4-7-10-11/h10-14H,2-9H2,1H3,(H,20,21);11H,2-10H2,1H3
InChIKeyYRLVTRQIYVTGKE-UHFFFAOYSA-N
XLogP9.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.69
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoro-4-pentylphenyl) 3-(4-octylcyclohexyl)propanoate
CID 67790011
(3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67790694
1-[2-(4-butylcyclohexyl)ethyl]-2,4-difluorobenzene
CID 18610847
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994
(3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 18940082
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate
CID 54132307
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-nonylcyclohexyl)ethyl]benzoate
CID 54433765
4-[2-(4-butylcyclohexyl)ethyl]-3-fluorobenzonitrile;4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorobenzonitrile;3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzonitrile;3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzonitrile
CID 173399906
(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate
CID 67789718
[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate
CID 54119401
[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate
CID 67790830
2-fluoro-4-isothiocyanato-1-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 101210633

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl] hydrogen carbonate;pentylcyclohexane?
The IUPAC name of [3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl] hydrogen carbonate;pentylcyclohexane (CID 70425200) is [3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl] hydrogen carbonate;pentylcyclohexane.
What is the SMILES notation for [3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl] hydrogen carbonate;pentylcyclohexane?
The canonical SMILES for [3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl] hydrogen carbonate;pentylcyclohexane is CCCC1CCC(CCc2ccc(OC(=O)O)cc2F)CC1.CCCCCC1CCCCC1.
What is the InChIKey of [3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl] hydrogen carbonate;pentylcyclohexane?
The InChIKey is YRLVTRQIYVTGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FO3.C11H22/c1-2-3-13-4-6-14(7-5-13)8-9-15-10-11-16(12-17(15)19)22-18(20)21;1-2-3-5-8-11-9-6-4-7-10-11/h10-14H,2-9H2,1H3,(H,20,21);11H,2-10H2,1H3.
What are the key properties of [3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl] hydrogen carbonate;pentylcyclohexane?
[3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl] hydrogen carbonate;pentylcyclohexane has a molecular weight of 462.69 g/mol, XLogP of 9.57, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl] hydrogen carbonate;pentylcyclohexane is sourced from PubChem (CID 70425200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).