(4R,5R)-4,5-dibutoxy-3-(butoxymethyl)cyclohex-2-en-1-one

C19H34O4 — CID 71079939

IUPAC(4R,5R)-4,5-dibutoxy-3-(butoxymethyl)cyclohex-2-en-1-one
SMILESCCCCOCC1=CC(=O)C[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C19H34O4/c1-4-7-10-21-15-16-13-17(20)14-18(22-11-8-5-2)19(16)23-12-9-6-3/h13,18-19H,4-12,14-15H2,1-3H3/t18-,19-/m1/s1
InChIKeySYMHBHRAIAMWBQ-RTBURBONSA-N
MW326.48 g/mol
LogP4.07
Rot. Bonds13

About (4R,5R)-4,5-dibutoxy-3-(butoxymethyl)cyclohex-2-en-1-one

(4R,5R)-4,5-dibutoxy-3-(butoxymethyl)cyclohex-2-en-1-one (PubChem CID 71079939) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is (4R,5R)-4,5-dibutoxy-3-(butoxymethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R)-4,5-dibutoxy-3-(butoxymethyl)cyclohex-2-en-1-one
PubChem CID71079939
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name(4R,5R)-4,5-dibutoxy-3-(butoxymethyl)cyclohex-2-en-1-one
SMILESCCCCOCC1=CC(=O)C[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C19H34O4/c1-4-7-10-21-15-16-13-17(20)14-18(22-11-8-5-2)19(16)23-12-9-6-3/h13,18-19H,4-12,14-15H2,1-3H3/t18-,19-/m1/s1
InChIKeySYMHBHRAIAMWBQ-RTBURBONSA-N
XLogP4.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
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 (4R,5R)-4,5-dibutoxy-3-(butoxymethyl)cyclohex-2-en-1-one?
The IUPAC name of (4R,5R)-4,5-dibutoxy-3-(butoxymethyl)cyclohex-2-en-1-one (CID 71079939) is (4R,5R)-4,5-dibutoxy-3-(butoxymethyl)cyclohex-2-en-1-one.
What is the SMILES notation for (4R,5R)-4,5-dibutoxy-3-(butoxymethyl)cyclohex-2-en-1-one?
The canonical SMILES for (4R,5R)-4,5-dibutoxy-3-(butoxymethyl)cyclohex-2-en-1-one is CCCCOCC1=CC(=O)C[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (4R,5R)-4,5-dibutoxy-3-(butoxymethyl)cyclohex-2-en-1-one?
The InChIKey is SYMHBHRAIAMWBQ-RTBURBONSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-7-10-21-15-16-13-17(20)14-18(22-11-8-5-2)19(16)23-12-9-6-3/h13,18-19H,4-12,14-15H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of (4R,5R)-4,5-dibutoxy-3-(butoxymethyl)cyclohex-2-en-1-one?
(4R,5R)-4,5-dibutoxy-3-(butoxymethyl)cyclohex-2-en-1-one has a molecular weight of 326.48 g/mol, XLogP of 4.07, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-dibutoxy-3-(butoxymethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 71079939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).