(E,2S)-2-butoxyhex-4-en-3-one

C10H18O2 — CID 121465988

IUPAC(E,2S)-2-butoxyhex-4-en-3-one
SMILESC/C=C/C(=O)[C@H](C)OCCCC
InChIInChI=1S/C10H18O2/c1-4-6-8-12-9(3)10(11)7-5-2/h5,7,9H,4,6,8H2,1-3H3/b7-5+/t9-/m0/s1
InChIKeyVVOIEQBNWPKFGL-IWGCBNPKSA-N
MW170.25 g/mol
LogP2.34
Rot. Bonds6

About (E,2S)-2-butoxyhex-4-en-3-one

(E,2S)-2-butoxyhex-4-en-3-one (PubChem CID 121465988) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (E,2S)-2-butoxyhex-4-en-3-one.

Molecular Properties

Compound Name(E,2S)-2-butoxyhex-4-en-3-one
PubChem CID121465988
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(E,2S)-2-butoxyhex-4-en-3-one
SMILESC/C=C/C(=O)[C@H](C)OCCCC
InChIInChI=1S/C10H18O2/c1-4-6-8-12-9(3)10(11)7-5-2/h5,7,9H,4,6,8H2,1-3H3/b7-5+/t9-/m0/s1
InChIKeyVVOIEQBNWPKFGL-IWGCBNPKSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-butoxyhex-4-en-3-one?
The IUPAC name of (E,2S)-2-butoxyhex-4-en-3-one (CID 121465988) is (E,2S)-2-butoxyhex-4-en-3-one.
What is the SMILES notation for (E,2S)-2-butoxyhex-4-en-3-one?
The canonical SMILES for (E,2S)-2-butoxyhex-4-en-3-one is C/C=C/C(=O)[C@H](C)OCCCC.
What is the InChIKey of (E,2S)-2-butoxyhex-4-en-3-one?
The InChIKey is VVOIEQBNWPKFGL-IWGCBNPKSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-6-8-12-9(3)10(11)7-5-2/h5,7,9H,4,6,8H2,1-3H3/b7-5+/t9-/m0/s1.
What are the key properties of (E,2S)-2-butoxyhex-4-en-3-one?
(E,2S)-2-butoxyhex-4-en-3-one has a molecular weight of 170.25 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-butoxyhex-4-en-3-one is sourced from PubChem (CID 121465988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).