2-butoxybut-3-en-1-ol;(E)-4-butoxybut-2-en-1-ol

C16H32O4 — CID 19778737

IUPAC2-butoxybut-3-en-1-ol;(E)-4-butoxybut-2-en-1-ol
SMILESC=CC(CO)OCCCC.CCCCOC/C=C/CO
InChIInChI=1S/2C8H16O2/c1-3-5-6-10-8(4-2)7-9;1-2-3-7-10-8-5-4-6-9/h4,8-9H,2-3,5-7H2,1H3;4-5,9H,2-3,6-8H2,1H3/b;5-4+
InChIKeyQXVMPSAKTDOISQ-RCKHEGBHSA-N
MW288.43 g/mol
LogP2.70
Rot. Bonds12

About 2-butoxybut-3-en-1-ol;(E)-4-butoxybut-2-en-1-ol

2-butoxybut-3-en-1-ol;(E)-4-butoxybut-2-en-1-ol (PubChem CID 19778737) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-butoxybut-3-en-1-ol;(E)-4-butoxybut-2-en-1-ol.

Molecular Properties

Compound Name2-butoxybut-3-en-1-ol;(E)-4-butoxybut-2-en-1-ol
PubChem CID19778737
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Name2-butoxybut-3-en-1-ol;(E)-4-butoxybut-2-en-1-ol
SMILESC=CC(CO)OCCCC.CCCCOC/C=C/CO
InChIInChI=1S/2C8H16O2/c1-3-5-6-10-8(4-2)7-9;1-2-3-7-10-8-5-4-6-9/h4,8-9H,2-3,5-7H2,1H3;4-5,9H,2-3,6-8H2,1H3/b;5-4+
InChIKeyQXVMPSAKTDOISQ-RCKHEGBHSA-N
XLogP2.70
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-butoxybut-3-en-1-ol;(E)-4-butoxybut-2-en-1-ol?
The IUPAC name of 2-butoxybut-3-en-1-ol;(E)-4-butoxybut-2-en-1-ol (CID 19778737) is 2-butoxybut-3-en-1-ol;(E)-4-butoxybut-2-en-1-ol.
What is the SMILES notation for 2-butoxybut-3-en-1-ol;(E)-4-butoxybut-2-en-1-ol?
The canonical SMILES for 2-butoxybut-3-en-1-ol;(E)-4-butoxybut-2-en-1-ol is C=CC(CO)OCCCC.CCCCOC/C=C/CO.
What is the InChIKey of 2-butoxybut-3-en-1-ol;(E)-4-butoxybut-2-en-1-ol?
The InChIKey is QXVMPSAKTDOISQ-RCKHEGBHSA-N. The full InChI is InChI=1S/2C8H16O2/c1-3-5-6-10-8(4-2)7-9;1-2-3-7-10-8-5-4-6-9/h4,8-9H,2-3,5-7H2,1H3;4-5,9H,2-3,6-8H2,1H3/b;5-4+.
What are the key properties of 2-butoxybut-3-en-1-ol;(E)-4-butoxybut-2-en-1-ol?
2-butoxybut-3-en-1-ol;(E)-4-butoxybut-2-en-1-ol has a molecular weight of 288.43 g/mol, XLogP of 2.70, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxybut-3-en-1-ol;(E)-4-butoxybut-2-en-1-ol is sourced from PubChem (CID 19778737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).