(1S,2R,4R)-2-[(E,1S)-1-ethenoxy-3-methyloct-2-enyl]-4-methyl-1-propan-2-ylcyclohexane

C21H38O — CID 42643545

IUPAC(1S,2R,4R)-2-[(E,1S)-1-ethenoxy-3-methyloct-2-enyl]-4-methyl-1-propan-2-ylcyclohexane
SMILESC=CO[C@H](/C=C(\C)CCCCC)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C21H38O/c1-7-9-10-11-17(5)15-21(22-8-2)20-14-18(6)12-13-19(20)16(3)4/h8,15-16,18-21H,2,7,9-14H2,1,3-6H3/b17-15+/t18-,19+,20-,21-/m1/s1
InChIKeyZSFCMDZCUCZHAU-LQRIWFEESA-N
MW306.53 g/mol
LogP6.75
Rot. Bonds9

About (1S,2R,4R)-2-[(E,1S)-1-ethenoxy-3-methyloct-2-enyl]-4-methyl-1-propan-2-ylcyclohexane

(1S,2R,4R)-2-[(E,1S)-1-ethenoxy-3-methyloct-2-enyl]-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 42643545) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is (1S,2R,4R)-2-[(E,1S)-1-ethenoxy-3-methyloct-2-enyl]-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4R)-2-[(E,1S)-1-ethenoxy-3-methyloct-2-enyl]-4-methyl-1-propan-2-ylcyclohexane
PubChem CID42643545
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name(1S,2R,4R)-2-[(E,1S)-1-ethenoxy-3-methyloct-2-enyl]-4-methyl-1-propan-2-ylcyclohexane
SMILESC=CO[C@H](/C=C(\C)CCCCC)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C21H38O/c1-7-9-10-11-17(5)15-21(22-8-2)20-14-18(6)12-13-19(20)16(3)4/h8,15-16,18-21H,2,7,9-14H2,1,3-6H3/b17-15+/t18-,19+,20-,21-/m1/s1
InChIKeyZSFCMDZCUCZHAU-LQRIWFEESA-N
XLogP6.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E,1S)-3-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)but-2-ene-1,4-diol
CID 101174952
2-(1-chloropentyl)-4-methyl-1-propan-2-ylcyclohexane
CID 174606217
(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
CID 12738088
(E,1R)-3-methyl-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbut-2-en-1-ol
CID 101052478
1-(5-methyl-2-propan-2-ylcyclohexyl)pentadecyl hypochlorite
CID 70457165
2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate
CID 6421326
dodecanoic acid;5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 122703177
2-butan-2-yl-4-methyl-1-propan-2-ylcyclohexane
CID 173263952
trans-(1S,4R)-2-butan-2-yl-4-methyl-1-propan-2-ylcyclohexane
CID 142957322
1-(5-methyl-2-propan-2-ylcyclohexyl)ethane-1,2-diol
CID 67111388
sodium;hydride;undecanoyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 175453818

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-[(E,1S)-1-ethenoxy-3-methyloct-2-enyl]-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of (1S,2R,4R)-2-[(E,1S)-1-ethenoxy-3-methyloct-2-enyl]-4-methyl-1-propan-2-ylcyclohexane (CID 42643545) is (1S,2R,4R)-2-[(E,1S)-1-ethenoxy-3-methyloct-2-enyl]-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2R,4R)-2-[(E,1S)-1-ethenoxy-3-methyloct-2-enyl]-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2R,4R)-2-[(E,1S)-1-ethenoxy-3-methyloct-2-enyl]-4-methyl-1-propan-2-ylcyclohexane is C=CO[C@H](/C=C(\C)CCCCC)[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of (1S,2R,4R)-2-[(E,1S)-1-ethenoxy-3-methyloct-2-enyl]-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is ZSFCMDZCUCZHAU-LQRIWFEESA-N. The full InChI is InChI=1S/C21H38O/c1-7-9-10-11-17(5)15-21(22-8-2)20-14-18(6)12-13-19(20)16(3)4/h8,15-16,18-21H,2,7,9-14H2,1,3-6H3/b17-15+/t18-,19+,20-,21-/m1/s1.
What are the key properties of (1S,2R,4R)-2-[(E,1S)-1-ethenoxy-3-methyloct-2-enyl]-4-methyl-1-propan-2-ylcyclohexane?
(1S,2R,4R)-2-[(E,1S)-1-ethenoxy-3-methyloct-2-enyl]-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 306.53 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-[(E,1S)-1-ethenoxy-3-methyloct-2-enyl]-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 42643545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).