2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate

C23H42O5 — CID 68898440

IUPAC2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate
SMILESC=C(C)C1CCC(C)CC1OC(=O)O.CC(C)C1(C)CCCC(OCCO)C1
InChIInChI=1S/C12H24O2.C11H18O3/c1-10(2)12(3)6-4-5-11(9-12)14-8-7-13;1-7(2)9-5-4-8(3)6-10(9)14-11(12)13/h10-11,13H,4-9H2,1-3H3;8-10H,1,4-6H2,2-3H3,(H,12,13)
InChIKeyHMOLQPPVUJMKHI-UHFFFAOYSA-N
MW398.58 g/mol
LogP5.66
Rot. Bonds6

About 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate

2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate (PubChem CID 68898440) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate.

Molecular Properties

Compound Name2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate
PubChem CID68898440
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Name2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate
SMILESC=C(C)C1CCC(C)CC1OC(=O)O.CC(C)C1(C)CCCC(OCCO)C1
InChIInChI=1S/C12H24O2.C11H18O3/c1-10(2)12(3)6-4-5-11(9-12)14-8-7-13;1-7(2)9-5-4-8(3)6-10(9)14-11(12)13/h10-11,13H,4-9H2,1-3H3;8-10H,1,4-6H2,2-3H3,(H,12,13)
InChIKeyHMOLQPPVUJMKHI-UHFFFAOYSA-N
XLogP5.66
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate?
The IUPAC name of 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate (CID 68898440) is 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate.
What is the SMILES notation for 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate?
The canonical SMILES for 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate is C=C(C)C1CCC(C)CC1OC(=O)O.CC(C)C1(C)CCCC(OCCO)C1.
What is the InChIKey of 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate?
The InChIKey is HMOLQPPVUJMKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C11H18O3/c1-10(2)12(3)6-4-5-11(9-12)14-8-7-13;1-7(2)9-5-4-8(3)6-10(9)14-11(12)13/h10-11,13H,4-9H2,1-3H3;8-10H,1,4-6H2,2-3H3,(H,12,13).
What are the key properties of 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate?
2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate has a molecular weight of 398.58 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate is sourced from PubChem (CID 68898440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).