(E,3S,4S)-1,1-dimethoxy-2,2,3-trimethylnon-5-en-4-ol

C14H28O3 — CID 88851536

IUPAC(E,3S,4S)-1,1-dimethoxy-2,2,3-trimethylnon-5-en-4-ol
SMILESCCC/C=C/[C@H](O)[C@@H](C)C(C)(C)C(OC)OC
InChIInChI=1S/C14H28O3/c1-7-8-9-10-12(15)11(2)14(3,4)13(16-5)17-6/h9-13,15H,7-8H2,1-6H3/b10-9+/t11-,12+/m1/s1
InChIKeyVPOWDXUQPWMARJ-ZGFRAZBVSA-N
MW244.37 g/mol
LogP2.98
Rot. Bonds8

About (E,3S,4S)-1,1-dimethoxy-2,2,3-trimethylnon-5-en-4-ol

(E,3S,4S)-1,1-dimethoxy-2,2,3-trimethylnon-5-en-4-ol (PubChem CID 88851536) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is (E,3S,4S)-1,1-dimethoxy-2,2,3-trimethylnon-5-en-4-ol.

Molecular Properties

Compound Name(E,3S,4S)-1,1-dimethoxy-2,2,3-trimethylnon-5-en-4-ol
PubChem CID88851536
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name(E,3S,4S)-1,1-dimethoxy-2,2,3-trimethylnon-5-en-4-ol
SMILESCCC/C=C/[C@H](O)[C@@H](C)C(C)(C)C(OC)OC
InChIInChI=1S/C14H28O3/c1-7-8-9-10-12(15)11(2)14(3,4)13(16-5)17-6/h9-13,15H,7-8H2,1-6H3/b10-9+/t11-,12+/m1/s1
InChIKeyVPOWDXUQPWMARJ-ZGFRAZBVSA-N
XLogP2.98
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 52.98
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'}

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Frequently Asked Questions

What is the IUPAC name of (E,3S,4S)-1,1-dimethoxy-2,2,3-trimethylnon-5-en-4-ol?
The IUPAC name of (E,3S,4S)-1,1-dimethoxy-2,2,3-trimethylnon-5-en-4-ol (CID 88851536) is (E,3S,4S)-1,1-dimethoxy-2,2,3-trimethylnon-5-en-4-ol.
What is the SMILES notation for (E,3S,4S)-1,1-dimethoxy-2,2,3-trimethylnon-5-en-4-ol?
The canonical SMILES for (E,3S,4S)-1,1-dimethoxy-2,2,3-trimethylnon-5-en-4-ol is CCC/C=C/[C@H](O)[C@@H](C)C(C)(C)C(OC)OC.
What is the InChIKey of (E,3S,4S)-1,1-dimethoxy-2,2,3-trimethylnon-5-en-4-ol?
The InChIKey is VPOWDXUQPWMARJ-ZGFRAZBVSA-N. The full InChI is InChI=1S/C14H28O3/c1-7-8-9-10-12(15)11(2)14(3,4)13(16-5)17-6/h9-13,15H,7-8H2,1-6H3/b10-9+/t11-,12+/m1/s1.
What are the key properties of (E,3S,4S)-1,1-dimethoxy-2,2,3-trimethylnon-5-en-4-ol?
(E,3S,4S)-1,1-dimethoxy-2,2,3-trimethylnon-5-en-4-ol has a molecular weight of 244.37 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4S)-1,1-dimethoxy-2,2,3-trimethylnon-5-en-4-ol is sourced from PubChem (CID 88851536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).