(3R,9S)-1-[(4R)-3,4-dimethylcyclohexyl]-8-iodo-3,9-dimethylundecan-4-ol

C21H41IO — CID 118630608

IUPAC(3R,9S)-1-[(4R)-3,4-dimethylcyclohexyl]-8-iodo-3,9-dimethylundecan-4-ol
SMILESCC[C@H](C)C(I)CCCC(O)[C@H](C)CCC1CC[C@@H](C)C(C)C1
InChIInChI=1S/C21H41IO/c1-6-15(2)20(22)8-7-9-21(23)17(4)11-13-19-12-10-16(3)18(5)14-19/h15-21,23H,6-14H2,1-5H3/t15-,16+,17+,18?,19?,20?,21?/m0/s1
InChIKeyCPKRYXPJJMOAJM-RHCQMFQBSA-N
MW436.46 g/mol
LogP6.86
Rot. Bonds10

About (3R,9S)-1-[(4R)-3,4-dimethylcyclohexyl]-8-iodo-3,9-dimethylundecan-4-ol

(3R,9S)-1-[(4R)-3,4-dimethylcyclohexyl]-8-iodo-3,9-dimethylundecan-4-ol (PubChem CID 118630608) has the molecular formula C21H41IO and a molecular weight of 436.46 g/mol. Its IUPAC name is (3R,9S)-1-[(4R)-3,4-dimethylcyclohexyl]-8-iodo-3,9-dimethylundecan-4-ol.

Molecular Properties

Compound Name(3R,9S)-1-[(4R)-3,4-dimethylcyclohexyl]-8-iodo-3,9-dimethylundecan-4-ol
PubChem CID118630608
Molecular FormulaC21H41IO
Molecular Weight436.46 g/mol
Exact Mass436.22
IUPAC Name(3R,9S)-1-[(4R)-3,4-dimethylcyclohexyl]-8-iodo-3,9-dimethylundecan-4-ol
SMILESCC[C@H](C)C(I)CCCC(O)[C@H](C)CCC1CC[C@@H](C)C(C)C1
InChIInChI=1S/C21H41IO/c1-6-15(2)20(22)8-7-9-21(23)17(4)11-13-19-12-10-16(3)18(5)14-19/h15-21,23H,6-14H2,1-5H3/t15-,16+,17+,18?,19?,20?,21?/m0/s1
InChIKeyCPKRYXPJJMOAJM-RHCQMFQBSA-N
XLogP6.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,9S)-1-[(4R)-3,4-dimethylcyclohexyl]-8-iodo-3,9-dimethylundecan-4-ol?
The IUPAC name of (3R,9S)-1-[(4R)-3,4-dimethylcyclohexyl]-8-iodo-3,9-dimethylundecan-4-ol (CID 118630608) is (3R,9S)-1-[(4R)-3,4-dimethylcyclohexyl]-8-iodo-3,9-dimethylundecan-4-ol.
What is the SMILES notation for (3R,9S)-1-[(4R)-3,4-dimethylcyclohexyl]-8-iodo-3,9-dimethylundecan-4-ol?
The canonical SMILES for (3R,9S)-1-[(4R)-3,4-dimethylcyclohexyl]-8-iodo-3,9-dimethylundecan-4-ol is CC[C@H](C)C(I)CCCC(O)[C@H](C)CCC1CC[C@@H](C)C(C)C1.
What is the InChIKey of (3R,9S)-1-[(4R)-3,4-dimethylcyclohexyl]-8-iodo-3,9-dimethylundecan-4-ol?
The InChIKey is CPKRYXPJJMOAJM-RHCQMFQBSA-N. The full InChI is InChI=1S/C21H41IO/c1-6-15(2)20(22)8-7-9-21(23)17(4)11-13-19-12-10-16(3)18(5)14-19/h15-21,23H,6-14H2,1-5H3/t15-,16+,17+,18?,19?,20?,21?/m0/s1.
What are the key properties of (3R,9S)-1-[(4R)-3,4-dimethylcyclohexyl]-8-iodo-3,9-dimethylundecan-4-ol?
(3R,9S)-1-[(4R)-3,4-dimethylcyclohexyl]-8-iodo-3,9-dimethylundecan-4-ol has a molecular weight of 436.46 g/mol, XLogP of 6.86, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9S)-1-[(4R)-3,4-dimethylcyclohexyl]-8-iodo-3,9-dimethylundecan-4-ol is sourced from PubChem (CID 118630608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).