ethyl (2E)-7-hydroxy-6-methoxy-2,8-dimethylnona-2,8-dienoate

C14H24O4 — CID 16759083

IUPACethyl (2E)-7-hydroxy-6-methoxy-2,8-dimethylnona-2,8-dienoate
SMILESC=C(C)C(O)C(CC/C=C(\C)C(=O)OCC)OC
InChIInChI=1S/C14H24O4/c1-6-18-14(16)11(4)8-7-9-12(17-5)13(15)10(2)3/h8,12-13,15H,2,6-7,9H2,1,3-5H3/b11-8+
InChIKeyKHZDYDPLAZHAJK-DHZHZOJOSA-N
MW256.34 g/mol
LogP2.23
Rot. Bonds8

About ethyl (2E)-7-hydroxy-6-methoxy-2,8-dimethylnona-2,8-dienoate

ethyl (2E)-7-hydroxy-6-methoxy-2,8-dimethylnona-2,8-dienoate (PubChem CID 16759083) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl (2E)-7-hydroxy-6-methoxy-2,8-dimethylnona-2,8-dienoate.

Molecular Properties

Compound Nameethyl (2E)-7-hydroxy-6-methoxy-2,8-dimethylnona-2,8-dienoate
PubChem CID16759083
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameethyl (2E)-7-hydroxy-6-methoxy-2,8-dimethylnona-2,8-dienoate
SMILESC=C(C)C(O)C(CC/C=C(\C)C(=O)OCC)OC
InChIInChI=1S/C14H24O4/c1-6-18-14(16)11(4)8-7-9-12(17-5)13(15)10(2)3/h8,12-13,15H,2,6-7,9H2,1,3-5H3/b11-8+
InChIKeyKHZDYDPLAZHAJK-DHZHZOJOSA-N
XLogP2.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-7-hydroxy-6-methoxy-2,8-dimethylnona-2,8-dienoate?
The IUPAC name of ethyl (2E)-7-hydroxy-6-methoxy-2,8-dimethylnona-2,8-dienoate (CID 16759083) is ethyl (2E)-7-hydroxy-6-methoxy-2,8-dimethylnona-2,8-dienoate.
What is the SMILES notation for ethyl (2E)-7-hydroxy-6-methoxy-2,8-dimethylnona-2,8-dienoate?
The canonical SMILES for ethyl (2E)-7-hydroxy-6-methoxy-2,8-dimethylnona-2,8-dienoate is C=C(C)C(O)C(CC/C=C(\C)C(=O)OCC)OC.
What is the InChIKey of ethyl (2E)-7-hydroxy-6-methoxy-2,8-dimethylnona-2,8-dienoate?
The InChIKey is KHZDYDPLAZHAJK-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H24O4/c1-6-18-14(16)11(4)8-7-9-12(17-5)13(15)10(2)3/h8,12-13,15H,2,6-7,9H2,1,3-5H3/b11-8+.
What are the key properties of ethyl (2E)-7-hydroxy-6-methoxy-2,8-dimethylnona-2,8-dienoate?
ethyl (2E)-7-hydroxy-6-methoxy-2,8-dimethylnona-2,8-dienoate has a molecular weight of 256.34 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-7-hydroxy-6-methoxy-2,8-dimethylnona-2,8-dienoate is sourced from PubChem (CID 16759083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).