[5-[(1R,4R,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-4-ynyl] acetate

C17H26O4 — CID 54015373

IUPAC[5-[(1R,4R,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-4-ynyl] acetate
SMILESCC(=O)OCC=C(C)C#C[C@@]1(O)[C@H](C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C17H26O4/c1-12(7-9-21-14(3)18)6-8-17(20)13(2)10-15(19)11-16(17,4)5/h7,13,15,19-20H,9-11H2,1-5H3/t13-,15-,17-/m1/s1
InChIKeyKVGOKFPNLVGFBP-FRFSOERESA-N
MW294.39 g/mol
LogP2.05
Rot. Bonds2

About [5-[(1R,4R,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-4-ynyl] acetate

[5-[(1R,4R,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-4-ynyl] acetate (PubChem CID 54015373) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is [5-[(1R,4R,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-4-ynyl] acetate.

Molecular Properties

Compound Name[5-[(1R,4R,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-4-ynyl] acetate
PubChem CID54015373
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name[5-[(1R,4R,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-4-ynyl] acetate
SMILESCC(=O)OCC=C(C)C#C[C@@]1(O)[C@H](C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C17H26O4/c1-12(7-9-21-14(3)18)6-8-17(20)13(2)10-15(19)11-16(17,4)5/h7,13,15,19-20H,9-11H2,1-5H3/t13-,15-,17-/m1/s1
InChIKeyKVGOKFPNLVGFBP-FRFSOERESA-N
XLogP2.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(1R,4R,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-4-ynyl] acetate?
The IUPAC name of [5-[(1R,4R,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-4-ynyl] acetate (CID 54015373) is [5-[(1R,4R,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-4-ynyl] acetate.
What is the SMILES notation for [5-[(1R,4R,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-4-ynyl] acetate?
The canonical SMILES for [5-[(1R,4R,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-4-ynyl] acetate is CC(=O)OCC=C(C)C#C[C@@]1(O)[C@H](C)C[C@@H](O)CC1(C)C.
What is the InChIKey of [5-[(1R,4R,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-4-ynyl] acetate?
The InChIKey is KVGOKFPNLVGFBP-FRFSOERESA-N. The full InChI is InChI=1S/C17H26O4/c1-12(7-9-21-14(3)18)6-8-17(20)13(2)10-15(19)11-16(17,4)5/h7,13,15,19-20H,9-11H2,1-5H3/t13-,15-,17-/m1/s1.
What are the key properties of [5-[(1R,4R,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-4-ynyl] acetate?
[5-[(1R,4R,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-4-ynyl] acetate has a molecular weight of 294.39 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1R,4R,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-4-ynyl] acetate is sourced from PubChem (CID 54015373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).