(E)-1,1-dibutoxybut-2-ene

C12H24O2 — CID 5355525

IUPAC(E)-1,1-dibutoxybut-2-ene
SMILESC/C=C/C(OCCCC)OCCCC
InChIInChI=1S/C12H24O2/c1-4-7-10-13-12(9-6-3)14-11-8-5-2/h6,9,12H,4-5,7-8,10-11H2,1-3H3/b9-6+
InChIKeyUPMSRELUNHYHDW-RMKNXTFCSA-N
MW200.32 g/mol
LogP3.52
Rot. Bonds9

About (E)-1,1-dibutoxybut-2-ene

(E)-1,1-dibutoxybut-2-ene (PubChem CID 5355525) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is (E)-1,1-dibutoxybut-2-ene.

Molecular Properties

Compound Name(E)-1,1-dibutoxybut-2-ene
PubChem CID5355525
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name(E)-1,1-dibutoxybut-2-ene
SMILESC/C=C/C(OCCCC)OCCCC
InChIInChI=1S/C12H24O2/c1-4-7-10-13-12(9-6-3)14-11-8-5-2/h6,9,12H,4-5,7-8,10-11H2,1-3H3/b9-6+
InChIKeyUPMSRELUNHYHDW-RMKNXTFCSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,1-Diethoxy-2,6-nonadiene, (2E,6Z)-
CID 6364671
2-Hexenal diethyl acetal, (2E)-
CID 5365137
1,1-Diethoxyhex-2-ene
CID 93366
2,5-Dihydro-2,5-dimethoxyfuran
CID 78974
3,3-Diethoxy-1-propene
CID 62477
1,1-Diethoxy-2-butene
CID 99778
1,1-Diethoxynona-2,6-diene
CID 105533
1,3,3-Triethoxy-1-propene, (E)-
CID 5369370
2-Butene, 1,1-dimethoxy-
CID 5367935
1,1-Diethoxy-2,6-nonadiene, (2Z,6Z)-
CID 20838796
4,7-Dihydro-2-isopropyl-1,3-dioxepin
CID 79447
trans-2-Butenal diethyl acetal
CID 6278424

Frequently Asked Questions

What is the IUPAC name of (E)-1,1-dibutoxybut-2-ene?
The IUPAC name of (E)-1,1-dibutoxybut-2-ene (CID 5355525) is (E)-1,1-dibutoxybut-2-ene.
What is the SMILES notation for (E)-1,1-dibutoxybut-2-ene?
The canonical SMILES for (E)-1,1-dibutoxybut-2-ene is C/C=C/C(OCCCC)OCCCC.
What is the InChIKey of (E)-1,1-dibutoxybut-2-ene?
The InChIKey is UPMSRELUNHYHDW-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H24O2/c1-4-7-10-13-12(9-6-3)14-11-8-5-2/h6,9,12H,4-5,7-8,10-11H2,1-3H3/b9-6+.
What are the key properties of (E)-1,1-dibutoxybut-2-ene?
(E)-1,1-dibutoxybut-2-ene has a molecular weight of 200.32 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1-dibutoxybut-2-ene is sourced from PubChem (CID 5355525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).