(1S,2R,4S)-2-henicosan-11-yl-1,4-dimethylcyclohexane

C29H58 — CID 98523786

IUPAC(1S,2R,4S)-2-henicosan-11-yl-1,4-dimethylcyclohexane
SMILESCCCCCCCCCCC(CCCCCCCCCC)[C@@H]1C[C@@H](C)CC[C@@H]1C
InChIInChI=1S/C29H58/c1-5-7-9-11-13-15-17-19-21-28(29-25-26(3)23-24-27(29)4)22-20-18-16-14-12-10-8-6-2/h26-29H,5-25H2,1-4H3/t26-,27-,29+/m0/s1
InChIKeyUPYOZECJBFFKFT-HPUNYJORSA-N
MW406.78 g/mol
LogP10.74
Rot. Bonds19

About (1S,2R,4S)-2-henicosan-11-yl-1,4-dimethylcyclohexane

(1S,2R,4S)-2-henicosan-11-yl-1,4-dimethylcyclohexane (PubChem CID 98523786) has the molecular formula C29H58 and a molecular weight of 406.78 g/mol. Its IUPAC name is (1S,2R,4S)-2-henicosan-11-yl-1,4-dimethylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4S)-2-henicosan-11-yl-1,4-dimethylcyclohexane
PubChem CID98523786
Molecular FormulaC29H58
Molecular Weight406.78 g/mol
Exact Mass406.45
IUPAC Name(1S,2R,4S)-2-henicosan-11-yl-1,4-dimethylcyclohexane
SMILESCCCCCCCCCCC(CCCCCCCCCC)[C@@H]1C[C@@H](C)CC[C@@H]1C
InChIInChI=1S/C29H58/c1-5-7-9-11-13-15-17-19-21-28(29-25-26(3)23-24-27(29)4)22-20-18-16-14-12-10-8-6-2/h26-29H,5-25H2,1-4H3/t26-,27-,29+/m0/s1
InChIKeyUPYOZECJBFFKFT-HPUNYJORSA-N
XLogP10.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.78
LogP ≤ 510.74
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

2-decan-4-yl-1,4-dimethylcyclohexane
CID 123729165
1-heptan-2-yl-2-methylcyclopropane
CID 91084036
N,3-dimethyl-4-(2-methylcyclobutyl)nonan-3-amine
CID 139564563
(2R)-1,4-dimethyl-2-propan-2-ylcyclohexane
CID 149206895
1-(5-methyl-2-propan-2-ylcyclohexyl)pentadecyl hypochlorite
CID 70457165
2,4-dimethyl-N-octan-2-ylcyclohexan-1-amine
CID 63994075
1-(2-methylcyclopropyl)-N-propylundecan-1-amine
CID 65419339
1-(2-methylcyclopentyl)heptan-1-ol
CID 15118791
1-(2-methylcyclopentyl)heptan-1-amine
CID 107188178
1,2-dimethyl-4-octan-3-yl-3-propan-2-ylcyclohexane
CID 90877795
heptane;1-methyl-4-propan-2-ylcyclohexane
CID 145172646
2,4-dimethylcyclohexan-1-amine;dodecane
CID 174680887

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-2-henicosan-11-yl-1,4-dimethylcyclohexane?
The IUPAC name of (1S,2R,4S)-2-henicosan-11-yl-1,4-dimethylcyclohexane (CID 98523786) is (1S,2R,4S)-2-henicosan-11-yl-1,4-dimethylcyclohexane.
What is the SMILES notation for (1S,2R,4S)-2-henicosan-11-yl-1,4-dimethylcyclohexane?
The canonical SMILES for (1S,2R,4S)-2-henicosan-11-yl-1,4-dimethylcyclohexane is CCCCCCCCCCC(CCCCCCCCCC)[C@@H]1C[C@@H](C)CC[C@@H]1C.
What is the InChIKey of (1S,2R,4S)-2-henicosan-11-yl-1,4-dimethylcyclohexane?
The InChIKey is UPYOZECJBFFKFT-HPUNYJORSA-N. The full InChI is InChI=1S/C29H58/c1-5-7-9-11-13-15-17-19-21-28(29-25-26(3)23-24-27(29)4)22-20-18-16-14-12-10-8-6-2/h26-29H,5-25H2,1-4H3/t26-,27-,29+/m0/s1.
What are the key properties of (1S,2R,4S)-2-henicosan-11-yl-1,4-dimethylcyclohexane?
(1S,2R,4S)-2-henicosan-11-yl-1,4-dimethylcyclohexane has a molecular weight of 406.78 g/mol, XLogP of 10.74, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-2-henicosan-11-yl-1,4-dimethylcyclohexane is sourced from PubChem (CID 98523786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).