(4S,5R,6R)-4,5,6-tributoxy-3-methylcyclohex-2-en-1-one

C19H34O4 — CID 170400283

IUPAC(4S,5R,6R)-4,5,6-tributoxy-3-methylcyclohex-2-en-1-one
SMILESCCCCO[C@H]1[C@@H](OCCCC)C(=O)C=C(C)[C@@H]1OCCCC
InChIInChI=1S/C19H34O4/c1-5-8-11-21-17-15(4)14-16(20)18(22-12-9-6-2)19(17)23-13-10-7-3/h14,17-19H,5-13H2,1-4H3/t17-,18-,19+/m0/s1
InChIKeyYIEVMFRYFTXCGH-GBESFXJTSA-N
MW326.48 g/mol
LogP4.07
Rot. Bonds12

About (4S,5R,6R)-4,5,6-tributoxy-3-methylcyclohex-2-en-1-one

(4S,5R,6R)-4,5,6-tributoxy-3-methylcyclohex-2-en-1-one (PubChem CID 170400283) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is (4S,5R,6R)-4,5,6-tributoxy-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R,6R)-4,5,6-tributoxy-3-methylcyclohex-2-en-1-one
PubChem CID170400283
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name(4S,5R,6R)-4,5,6-tributoxy-3-methylcyclohex-2-en-1-one
SMILESCCCCO[C@H]1[C@@H](OCCCC)C(=O)C=C(C)[C@@H]1OCCCC
InChIInChI=1S/C19H34O4/c1-5-8-11-21-17-15(4)14-16(20)18(22-12-9-6-2)19(17)23-13-10-7-3/h14,17-19H,5-13H2,1-4H3/t17-,18-,19+/m0/s1
InChIKeyYIEVMFRYFTXCGH-GBESFXJTSA-N
XLogP4.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-4,5,6-tributoxy-3-methylcyclohex-2-en-1-one?
The IUPAC name of (4S,5R,6R)-4,5,6-tributoxy-3-methylcyclohex-2-en-1-one (CID 170400283) is (4S,5R,6R)-4,5,6-tributoxy-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R,6R)-4,5,6-tributoxy-3-methylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5R,6R)-4,5,6-tributoxy-3-methylcyclohex-2-en-1-one is CCCCO[C@H]1[C@@H](OCCCC)C(=O)C=C(C)[C@@H]1OCCCC.
What is the InChIKey of (4S,5R,6R)-4,5,6-tributoxy-3-methylcyclohex-2-en-1-one?
The InChIKey is YIEVMFRYFTXCGH-GBESFXJTSA-N. The full InChI is InChI=1S/C19H34O4/c1-5-8-11-21-17-15(4)14-16(20)18(22-12-9-6-2)19(17)23-13-10-7-3/h14,17-19H,5-13H2,1-4H3/t17-,18-,19+/m0/s1.
What are the key properties of (4S,5R,6R)-4,5,6-tributoxy-3-methylcyclohex-2-en-1-one?
(4S,5R,6R)-4,5,6-tributoxy-3-methylcyclohex-2-en-1-one has a molecular weight of 326.48 g/mol, XLogP of 4.07, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-4,5,6-tributoxy-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 170400283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).