(5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one

C14H24O3 — CID 10900753

IUPAC(5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one
SMILESCCOC(OCC)C(C)/C=C/C(=O)C=C(C)C
InChIInChI=1S/C14H24O3/c1-6-16-14(17-7-2)12(5)8-9-13(15)10-11(3)4/h8-10,12,14H,6-7H2,1-5H3/b9-8+
InChIKeyLSHHKFNSFOJQMW-CMDGGOBGSA-N
MW240.34 g/mol
LogP3.11
Rot. Bonds8

About (5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one

(5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one (PubChem CID 10900753) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one.

Molecular Properties

Compound Name(5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one
PubChem CID10900753
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one
SMILESCCOC(OCC)C(C)/C=C/C(=O)C=C(C)C
InChIInChI=1S/C14H24O3/c1-6-16-14(17-7-2)12(5)8-9-13(15)10-11(3)4/h8-10,12,14H,6-7H2,1-5H3/b9-8+
InChIKeyLSHHKFNSFOJQMW-CMDGGOBGSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,1-diethoxy-4-methylpent-3-en-2-one
CID 79496236
(2E,5E)-7-ethoxyocta-2,5-dien-4-one
CID 10352079
tributyl-[(Z)-4,4-diethoxy-3-methylbut-1-enyl]stannane
CID 14532960
carbonic acid;1,1-diethoxyethane
CID 87827362
(Z,3E)-6-ethoxy-3-ethylidenehept-4-en-2-one
CID 143046448
3-chloro-4,4-diethoxybutan-2-one
CID 12721726
ethyl (E)-5-acetyloxy-4-methylhept-2-enoate
CID 14101659
1,1-diethoxyethane;ethenyl acetate
CID 88506327
1,1-diethoxyethane;(1E)-1-hydroxyiminopropan-2-one
CID 88690557
2-ethoxypropanoic acid;methane
CID 160636954
1,1-diethoxyethane;ethyl 4-oxopentanoate
CID 139559403
5,5-diethoxy-3-ethylsulfonyl-4-methylpent-2-enoic acid
CID 131866189

Frequently Asked Questions

What is the IUPAC name of (5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one?
The IUPAC name of (5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one (CID 10900753) is (5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one.
What is the SMILES notation for (5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one?
The canonical SMILES for (5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one is CCOC(OCC)C(C)/C=C/C(=O)C=C(C)C.
What is the InChIKey of (5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one?
The InChIKey is LSHHKFNSFOJQMW-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H24O3/c1-6-16-14(17-7-2)12(5)8-9-13(15)10-11(3)4/h8-10,12,14H,6-7H2,1-5H3/b9-8+.
What are the key properties of (5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one?
(5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one has a molecular weight of 240.34 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one is sourced from PubChem (CID 10900753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).