trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane

C22H42 — CID 18640305

IUPACtrans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane
SMILESCCCCCCC[C@@H]1CCC[C@@H](C2CCC(CCC)CC2)C1
InChIInChI=1S/C22H42/c1-3-5-6-7-8-11-20-12-9-13-22(18-20)21-16-14-19(10-4-2)15-17-21/h19-22H,3-18H2,1-2H3/t19?,20-,21?,22-/m1/s1
InChIKeyKGDNMYWAQXQASR-JYAXOCDNSA-N
MW306.58 g/mol
LogP7.76
Rot. Bonds9

About trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane

trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane (PubChem CID 18640305) has the molecular formula C22H42 and a molecular weight of 306.58 g/mol. Its IUPAC name is trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane.

Molecular Properties

Compound Nametrans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane
PubChem CID18640305
Molecular FormulaC22H42
Molecular Weight306.58 g/mol
Exact Mass306.33
IUPAC Nametrans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane
SMILESCCCCCCC[C@@H]1CCC[C@@H](C2CCC(CCC)CC2)C1
InChIInChI=1S/C22H42/c1-3-5-6-7-8-11-20-12-9-13-22(18-20)21-16-14-19(10-4-2)15-17-21/h19-22H,3-18H2,1-2H3/t19?,20-,21?,22-/m1/s1
InChIKeyKGDNMYWAQXQASR-JYAXOCDNSA-N
XLogP7.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.58
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3R)-1-butyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640232
cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane
CID 18640233
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54489022
(6R,8aR)-2-butyl-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54310090
1-butyl-3-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexane
CID 23041228
1-cyclohexyl-4-nonylcyclohexane
CID 56627592
(2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 95479599
1-chloro-3-(4-heptylcyclohexyl)cyclohexane
CID 57089080
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane?
The IUPAC name of trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane (CID 18640305) is trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane.
What is the SMILES notation for trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane?
The canonical SMILES for trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane is CCCCCCC[C@@H]1CCC[C@@H](C2CCC(CCC)CC2)C1.
What is the InChIKey of trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane?
The InChIKey is KGDNMYWAQXQASR-JYAXOCDNSA-N. The full InChI is InChI=1S/C22H42/c1-3-5-6-7-8-11-20-12-9-13-22(18-20)21-16-14-19(10-4-2)15-17-21/h19-22H,3-18H2,1-2H3/t19?,20-,21?,22-/m1/s1.
What are the key properties of trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane?
trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane has a molecular weight of 306.58 g/mol, XLogP of 7.76, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane is sourced from PubChem (CID 18640305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).