(3R,4S)-3,4-dibutoxyhex-1-ene

C14H28O2 — CID 88901419

IUPAC(3R,4S)-3,4-dibutoxyhex-1-ene
SMILESC=C[C@@H](OCCCC)[C@H](CC)OCCCC
InChIInChI=1S/C14H28O2/c1-5-9-11-15-13(7-3)14(8-4)16-12-10-6-2/h7,13-14H,3,5-6,8-12H2,1-2,4H3/t13-,14+/m1/s1
InChIKeyPOKXMFJRCNOJNA-KGLIPLIRSA-N
MW228.38 g/mol
LogP3.95
Rot. Bonds11

About (3R,4S)-3,4-dibutoxyhex-1-ene

(3R,4S)-3,4-dibutoxyhex-1-ene (PubChem CID 88901419) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is (3R,4S)-3,4-dibutoxyhex-1-ene.

Molecular Properties

Compound Name(3R,4S)-3,4-dibutoxyhex-1-ene
PubChem CID88901419
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name(3R,4S)-3,4-dibutoxyhex-1-ene
SMILESC=C[C@@H](OCCCC)[C@H](CC)OCCCC
InChIInChI=1S/C14H28O2/c1-5-9-11-15-13(7-3)14(8-4)16-12-10-6-2/h7,13-14H,3,5-6,8-12H2,1-2,4H3/t13-,14+/m1/s1
InChIKeyPOKXMFJRCNOJNA-KGLIPLIRSA-N
XLogP3.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4-dibutoxyhex-1-ene?
The IUPAC name of (3R,4S)-3,4-dibutoxyhex-1-ene (CID 88901419) is (3R,4S)-3,4-dibutoxyhex-1-ene.
What is the SMILES notation for (3R,4S)-3,4-dibutoxyhex-1-ene?
The canonical SMILES for (3R,4S)-3,4-dibutoxyhex-1-ene is C=C[C@@H](OCCCC)[C@H](CC)OCCCC.
What is the InChIKey of (3R,4S)-3,4-dibutoxyhex-1-ene?
The InChIKey is POKXMFJRCNOJNA-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H28O2/c1-5-9-11-15-13(7-3)14(8-4)16-12-10-6-2/h7,13-14H,3,5-6,8-12H2,1-2,4H3/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-3,4-dibutoxyhex-1-ene?
(3R,4S)-3,4-dibutoxyhex-1-ene has a molecular weight of 228.38 g/mol, XLogP of 3.95, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4-dibutoxyhex-1-ene is sourced from PubChem (CID 88901419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).