methane;molecular hydrogen;4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carbaldehyde;(3,4,5-trifluorophenyl) 4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carboxylate

C45H83F3O3 — CID 159278842

IUPACmethane;molecular hydrogen;4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carbaldehyde;(3,4,5-trifluorophenyl) 4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carboxylate
SMILESC.CCCCCC1CCC(CC2CCC(C(=O)Oc3cc(F)c(F)c(F)c3)CC2)CC1.CCCCCC1CCC(CC2CCC(C=O)CC2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H35F3O2.C19H34O.CH4.5H2/c1-2-3-4-5-17-6-8-18(9-7-17)14-19-10-12-20(13-11-19)25(29)30-21-15-22(26)24(28)23(27)16-21;1-2-3-4-5-16-6-8-17(9-7-16)14-18-10-12-19(15-20)13-11-18;;;;;;/h15-20H,2-14H2,1H3;15-19H,2-14H2,1H3;1H4;5*1H
InChIKeyKYQSDFGGDPKFJS-UHFFFAOYSA-N
MW729.15 g/mol
LogP15.23
Rot. Bonds15

About methane;molecular hydrogen;4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carbaldehyde;(3,4,5-trifluorophenyl) 4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carboxylate

methane;molecular hydrogen;4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carbaldehyde;(3,4,5-trifluorophenyl) 4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carboxylate (PubChem CID 159278842) has the molecular formula C45H83F3O3 and a molecular weight of 729.15 g/mol. Its IUPAC name is methane;molecular hydrogen;4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carbaldehyde;(3,4,5-trifluorophenyl) 4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethane;molecular hydrogen;4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carbaldehyde;(3,4,5-trifluorophenyl) 4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carboxylate
PubChem CID159278842
Molecular FormulaC45H83F3O3
Molecular Weight729.15 g/mol
Exact Mass728.63
IUPAC Namemethane;molecular hydrogen;4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carbaldehyde;(3,4,5-trifluorophenyl) 4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carboxylate
SMILESC.CCCCCC1CCC(CC2CCC(C(=O)Oc3cc(F)c(F)c(F)c3)CC2)CC1.CCCCCC1CCC(CC2CCC(C=O)CC2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H35F3O2.C19H34O.CH4.5H2/c1-2-3-4-5-17-6-8-18(9-7-17)14-19-10-12-20(13-11-19)25(29)30-21-15-22(26)24(28)23(27)16-21;1-2-3-4-5-16-6-8-17(9-7-16)14-18-10-12-19(15-20)13-11-18;;;;;;/h15-20H,2-14H2,1H3;15-19H,2-14H2,1H3;1H4;5*1H
InChIKeyKYQSDFGGDPKFJS-UHFFFAOYSA-N
XLogP15.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.15
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
(3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate
CID 159773251
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 70173581
(5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate
CID 139854653
4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carbaldehyde
CID 20633982
(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
[4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 20717287
(4-chloro-3,5-difluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866462
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(3,5-difluoro-4-methoxyphenyl) 4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139867899

Frequently Asked Questions

What is the IUPAC name of methane;molecular hydrogen;4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carbaldehyde;(3,4,5-trifluorophenyl) 4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of methane;molecular hydrogen;4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carbaldehyde;(3,4,5-trifluorophenyl) 4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carboxylate (CID 159278842) is methane;molecular hydrogen;4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carbaldehyde;(3,4,5-trifluorophenyl) 4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methane;molecular hydrogen;4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carbaldehyde;(3,4,5-trifluorophenyl) 4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methane;molecular hydrogen;4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carbaldehyde;(3,4,5-trifluorophenyl) 4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carboxylate is C.CCCCCC1CCC(CC2CCC(C(=O)Oc3cc(F)c(F)c(F)c3)CC2)CC1.CCCCCC1CCC(CC2CCC(C=O)CC2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of methane;molecular hydrogen;4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carbaldehyde;(3,4,5-trifluorophenyl) 4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carboxylate?
The InChIKey is KYQSDFGGDPKFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3O2.C19H34O.CH4.5H2/c1-2-3-4-5-17-6-8-18(9-7-17)14-19-10-12-20(13-11-19)25(29)30-21-15-22(26)24(28)23(27)16-21;1-2-3-4-5-16-6-8-17(9-7-16)14-18-10-12-19(15-20)13-11-18;;;;;;/h15-20H,2-14H2,1H3;15-19H,2-14H2,1H3;1H4;5*1H.
What are the key properties of methane;molecular hydrogen;4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carbaldehyde;(3,4,5-trifluorophenyl) 4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carboxylate?
methane;molecular hydrogen;4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carbaldehyde;(3,4,5-trifluorophenyl) 4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carboxylate has a molecular weight of 729.15 g/mol, XLogP of 15.23, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;molecular hydrogen;4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carbaldehyde;(3,4,5-trifluorophenyl) 4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 159278842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).