(E)-4-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-2-methylbut-2-en-1-ol

C18H32O3 — CID 11822586

IUPAC(E)-4-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-2-methylbut-2-en-1-ol
SMILESCOC(OC)[C@@H]1[C@@H](C(C)C)CC=C(C)[C@@H]1C/C=C(\C)CO
InChIInChI=1S/C18H32O3/c1-12(2)15-10-8-14(4)16(9-7-13(3)11-19)17(15)18(20-5)21-6/h7-8,12,15-19H,9-11H2,1-6H3/b13-7+/t15-,16+,17-/m1/s1
InChIKeyNEBQTRYNAFXRTD-WAJZILQWSA-N
MW296.45 g/mol
LogP3.79
Rot. Bonds7

About (E)-4-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-2-methylbut-2-en-1-ol

(E)-4-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-2-methylbut-2-en-1-ol (PubChem CID 11822586) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is (E)-4-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-2-methylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-2-methylbut-2-en-1-ol
PubChem CID11822586
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name(E)-4-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-2-methylbut-2-en-1-ol
SMILESCOC(OC)[C@@H]1[C@@H](C(C)C)CC=C(C)[C@@H]1C/C=C(\C)CO
InChIInChI=1S/C18H32O3/c1-12(2)15-10-8-14(4)16(9-7-13(3)11-19)17(15)18(20-5)21-6/h7-8,12,15-19H,9-11H2,1-6H3/b13-7+/t15-,16+,17-/m1/s1
InChIKeyNEBQTRYNAFXRTD-WAJZILQWSA-N
XLogP3.79
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-2-methylbut-2-en-1-ol?
The IUPAC name of (E)-4-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-2-methylbut-2-en-1-ol (CID 11822586) is (E)-4-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-2-methylbut-2-en-1-ol.
What is the SMILES notation for (E)-4-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-2-methylbut-2-en-1-ol?
The canonical SMILES for (E)-4-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-2-methylbut-2-en-1-ol is COC(OC)[C@@H]1[C@@H](C(C)C)CC=C(C)[C@@H]1C/C=C(\C)CO.
What is the InChIKey of (E)-4-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-2-methylbut-2-en-1-ol?
The InChIKey is NEBQTRYNAFXRTD-WAJZILQWSA-N. The full InChI is InChI=1S/C18H32O3/c1-12(2)15-10-8-14(4)16(9-7-13(3)11-19)17(15)18(20-5)21-6/h7-8,12,15-19H,9-11H2,1-6H3/b13-7+/t15-,16+,17-/m1/s1.
What are the key properties of (E)-4-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-2-methylbut-2-en-1-ol?
(E)-4-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-2-methylbut-2-en-1-ol has a molecular weight of 296.45 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-2-methylbut-2-en-1-ol is sourced from PubChem (CID 11822586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).