(5S)-1,1-diethoxy-5-hydroxyhepta-1,6-dien-3-one

C11H18O4 — CID 59787433

IUPAC(5S)-1,1-diethoxy-5-hydroxyhepta-1,6-dien-3-one
SMILESC=C[C@@H](O)CC(=O)C=C(OCC)OCC
InChIInChI=1S/C11H18O4/c1-4-9(12)7-10(13)8-11(14-5-2)15-6-3/h4,8-9,12H,1,5-7H2,2-3H3/t9-/m1/s1
InChIKeyZKLRWSIPKSGDSO-SECBINFHSA-N
MW214.26 g/mol
LogP1.41
Rot. Bonds8

About (5S)-1,1-diethoxy-5-hydroxyhepta-1,6-dien-3-one

(5S)-1,1-diethoxy-5-hydroxyhepta-1,6-dien-3-one (PubChem CID 59787433) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (5S)-1,1-diethoxy-5-hydroxyhepta-1,6-dien-3-one.

Molecular Properties

Compound Name(5S)-1,1-diethoxy-5-hydroxyhepta-1,6-dien-3-one
PubChem CID59787433
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(5S)-1,1-diethoxy-5-hydroxyhepta-1,6-dien-3-one
SMILESC=C[C@@H](O)CC(=O)C=C(OCC)OCC
InChIInChI=1S/C11H18O4/c1-4-9(12)7-10(13)8-11(14-5-2)15-6-3/h4,8-9,12H,1,5-7H2,2-3H3/t9-/m1/s1
InChIKeyZKLRWSIPKSGDSO-SECBINFHSA-N
XLogP1.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-hydroxyhepta-1,6-dien-3-one
CID 157461743
ethyl (2E,4Z)-7-hydroxy-5-methylnona-2,4,8-trienoate
CID 131886050
ethyl (E)-3-ethenylhept-5-enoate
CID 121217082
ethyl (3R)-3-methylpent-4-enoate
CID 173481995
(3R)-3-hydroxy-N-methoxy-N-methylpent-4-enamide
CID 25259472
(3S)-3-hydroxypent-4-enoic acid
CID 12740485
3-ethoxycarbonylpent-4-enoic acid
CID 174635447
(4R)-1-chloro-1-diethoxyphosphoryl-4-hydroxyhex-5-en-2-one
CID 23421864
ethyl (2R,3S)-3-hydroxy-2-propylpent-4-enoate
CID 93481404
ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate
CID 11053233
chloroethene;ethyl acetate
CID 19771492
ethyl 2,3-dimethylpent-4-enoate
CID 13254527

Frequently Asked Questions

What is the IUPAC name of (5S)-1,1-diethoxy-5-hydroxyhepta-1,6-dien-3-one?
The IUPAC name of (5S)-1,1-diethoxy-5-hydroxyhepta-1,6-dien-3-one (CID 59787433) is (5S)-1,1-diethoxy-5-hydroxyhepta-1,6-dien-3-one.
What is the SMILES notation for (5S)-1,1-diethoxy-5-hydroxyhepta-1,6-dien-3-one?
The canonical SMILES for (5S)-1,1-diethoxy-5-hydroxyhepta-1,6-dien-3-one is C=C[C@@H](O)CC(=O)C=C(OCC)OCC.
What is the InChIKey of (5S)-1,1-diethoxy-5-hydroxyhepta-1,6-dien-3-one?
The InChIKey is ZKLRWSIPKSGDSO-SECBINFHSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-9(12)7-10(13)8-11(14-5-2)15-6-3/h4,8-9,12H,1,5-7H2,2-3H3/t9-/m1/s1.
What are the key properties of (5S)-1,1-diethoxy-5-hydroxyhepta-1,6-dien-3-one?
(5S)-1,1-diethoxy-5-hydroxyhepta-1,6-dien-3-one has a molecular weight of 214.26 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1,1-diethoxy-5-hydroxyhepta-1,6-dien-3-one is sourced from PubChem (CID 59787433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).