(E,4S)-1,1-diethoxy-7-methyloct-5-en-2-yn-4-ol

C13H22O3 — CID 101388649

IUPAC(E,4S)-1,1-diethoxy-7-methyloct-5-en-2-yn-4-ol
SMILESCCOC(C#C[C@@H](O)/C=C/C(C)C)OCC
InChIInChI=1S/C13H22O3/c1-5-15-13(16-6-2)10-9-12(14)8-7-11(3)4/h7-8,11-14H,5-6H2,1-4H3/b8-7+/t12-/m0/s1
InChIKeyKMNZYQWZVFLFFJ-GUOLPTJISA-N
MW226.32 g/mol
LogP1.96
Rot. Bonds6

About (E,4S)-1,1-diethoxy-7-methyloct-5-en-2-yn-4-ol

(E,4S)-1,1-diethoxy-7-methyloct-5-en-2-yn-4-ol (PubChem CID 101388649) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (E,4S)-1,1-diethoxy-7-methyloct-5-en-2-yn-4-ol.

Molecular Properties

Compound Name(E,4S)-1,1-diethoxy-7-methyloct-5-en-2-yn-4-ol
PubChem CID101388649
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(E,4S)-1,1-diethoxy-7-methyloct-5-en-2-yn-4-ol
SMILESCCOC(C#C[C@@H](O)/C=C/C(C)C)OCC
InChIInChI=1S/C13H22O3/c1-5-15-13(16-6-2)10-9-12(14)8-7-11(3)4/h7-8,11-14H,5-6H2,1-4H3/b8-7+/t12-/m0/s1
InChIKeyKMNZYQWZVFLFFJ-GUOLPTJISA-N
XLogP1.96
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,3R)-6,6-diethoxy-1-phenylhex-1-en-4-yn-3-ol
CID 101388650
(1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol
CID 95737739
6-ethoxy-6-methoxy-2-methylhex-4-yn-3-ol
CID 123220880
(E)-6-methylhept-4-en-1-yn-3-ol
CID 130123461
6,6-diethoxy-2-methylhex-4-yn-3-ol;6,6-diethoxy-2-methylhex-4-yn-3-one
CID 161333237
6,6-diethoxyhex-4-yn-3-one
CID 86671264
6,6-diethoxy-3-methylhex-2-en-4-yn-1-ol
CID 54498215
(E)-1-chloro-5,5-diethoxypent-1-en-3-yne
CID 14067290
6,6-diethoxy-2-iodohex-2-en-4-yn-1-ol
CID 71341214
CID 159597367
CID 159597367
2-ethoxy-4-methylpentan-3-ol
CID 64541763
methyl 9,9-diethoxy-6-hydroxynon-7-ynoate
CID 135388271

Frequently Asked Questions

What is the IUPAC name of (E,4S)-1,1-diethoxy-7-methyloct-5-en-2-yn-4-ol?
The IUPAC name of (E,4S)-1,1-diethoxy-7-methyloct-5-en-2-yn-4-ol (CID 101388649) is (E,4S)-1,1-diethoxy-7-methyloct-5-en-2-yn-4-ol.
What is the SMILES notation for (E,4S)-1,1-diethoxy-7-methyloct-5-en-2-yn-4-ol?
The canonical SMILES for (E,4S)-1,1-diethoxy-7-methyloct-5-en-2-yn-4-ol is CCOC(C#C[C@@H](O)/C=C/C(C)C)OCC.
What is the InChIKey of (E,4S)-1,1-diethoxy-7-methyloct-5-en-2-yn-4-ol?
The InChIKey is KMNZYQWZVFLFFJ-GUOLPTJISA-N. The full InChI is InChI=1S/C13H22O3/c1-5-15-13(16-6-2)10-9-12(14)8-7-11(3)4/h7-8,11-14H,5-6H2,1-4H3/b8-7+/t12-/m0/s1.
What are the key properties of (E,4S)-1,1-diethoxy-7-methyloct-5-en-2-yn-4-ol?
(E,4S)-1,1-diethoxy-7-methyloct-5-en-2-yn-4-ol has a molecular weight of 226.32 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-1,1-diethoxy-7-methyloct-5-en-2-yn-4-ol is sourced from PubChem (CID 101388649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).