cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane

C28H52O — CID 18640338

IUPACcis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane
SMILESCCCCCO[C@@H]1CCC[C@H](C2CCC(C3CCC(CCCCC)CC3)CC2)C1
InChIInChI=1S/C28H52O/c1-3-5-7-10-23-13-15-24(16-14-23)25-17-19-26(20-18-25)27-11-9-12-28(22-27)29-21-8-6-4-2/h23-28H,3-22H2,1-2H3/t23?,24?,25?,26?,27-,28+/m0/s1
InChIKeySFLCUHFDYBTCNR-UCRPKGQMSA-N
MW404.72 g/mol
LogP8.95
Rot. Bonds11

About cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane

cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane (PubChem CID 18640338) has the molecular formula C28H52O and a molecular weight of 404.72 g/mol. Its IUPAC name is cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Namecis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane
PubChem CID18640338
Molecular FormulaC28H52O
Molecular Weight404.72 g/mol
Exact Mass404.40
IUPAC Namecis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane
SMILESCCCCCO[C@@H]1CCC[C@H](C2CCC(C3CCC(CCCCC)CC3)CC2)C1
InChIInChI=1S/C28H52O/c1-3-5-7-10-23-13-15-24(16-14-23)25-17-19-26(20-18-25)27-11-9-12-28(22-27)29-21-8-6-4-2/h23-28H,3-22H2,1-2H3/t23?,24?,25?,26?,27-,28+/m0/s1
InChIKeySFLCUHFDYBTCNR-UCRPKGQMSA-N
XLogP8.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.72
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-pentyl-4-[(1R,3R)-3-propoxycyclohexyl]cyclohexane
CID 18640354
1-pentoxy-3-(4-propylcyclohexyl)cyclohexane
CID 23040994
1-butyl-3-(3-pentoxycyclohexyl)cyclohexane
CID 70406034
(2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 57292233
[3-(4-pentylcyclohexyl)cyclohexyl] acetate
CID 23040988
trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640305
1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane
CID 19739113
1-[(E)-but-1-enoxy]-3-(4-heptylcyclohexyl)cyclohexane
CID 70371952
1-cyclohexyl-4-nonylcyclohexane
CID 56627592
1-chloro-3-(4-heptylcyclohexyl)cyclohexane
CID 57089080
1-hexyl-4-[3-[(E)-pent-1-enoxy]cyclohexyl]cyclohexane
CID 70371948
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane?
The IUPAC name of cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane (CID 18640338) is cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane.
What is the SMILES notation for cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane?
The canonical SMILES for cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane is CCCCCO[C@@H]1CCC[C@H](C2CCC(C3CCC(CCCCC)CC3)CC2)C1.
What is the InChIKey of cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane?
The InChIKey is SFLCUHFDYBTCNR-UCRPKGQMSA-N. The full InChI is InChI=1S/C28H52O/c1-3-5-7-10-23-13-15-24(16-14-23)25-17-19-26(20-18-25)27-11-9-12-28(22-27)29-21-8-6-4-2/h23-28H,3-22H2,1-2H3/t23?,24?,25?,26?,27-,28+/m0/s1.
What are the key properties of cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane?
cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane has a molecular weight of 404.72 g/mol, XLogP of 8.95, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 18640338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).