[(3E)-4-ethyl-6-methylhepta-3,5-dien-3-yl]phosphonic acid

C10H19O3P — CID 87918701

IUPAC[(3E)-4-ethyl-6-methylhepta-3,5-dien-3-yl]phosphonic acid
SMILESCC/C(C=C(C)C)=C(/CC)P(=O)(O)O
InChIInChI=1S/C10H19O3P/c1-5-9(7-8(3)4)10(6-2)14(11,12)13/h7H,5-6H2,1-4H3,(H2,11,12,13)/b10-9+
InChIKeyCNOXTXQJOVVBQT-MDZDMXLPSA-N
MW218.23 g/mol
LogP3.20
Rot. Bonds4

About [(3E)-4-ethyl-6-methylhepta-3,5-dien-3-yl]phosphonic acid

[(3E)-4-ethyl-6-methylhepta-3,5-dien-3-yl]phosphonic acid (PubChem CID 87918701) has the molecular formula C10H19O3P and a molecular weight of 218.23 g/mol. Its IUPAC name is [(3E)-4-ethyl-6-methylhepta-3,5-dien-3-yl]phosphonic acid.

Molecular Properties

Compound Name[(3E)-4-ethyl-6-methylhepta-3,5-dien-3-yl]phosphonic acid
PubChem CID87918701
Molecular FormulaC10H19O3P
Molecular Weight218.23 g/mol
Exact Mass218.11
IUPAC Name[(3E)-4-ethyl-6-methylhepta-3,5-dien-3-yl]phosphonic acid
SMILESCC/C(C=C(C)C)=C(/CC)P(=O)(O)O
InChIInChI=1S/C10H19O3P/c1-5-9(7-8(3)4)10(6-2)14(11,12)13/h7H,5-6H2,1-4H3,(H2,11,12,13)/b10-9+
InChIKeyCNOXTXQJOVVBQT-MDZDMXLPSA-N
XLogP3.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-hydroxyphosphoryl]methylphosphonic acid
CID 14167123
[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid
CID 19854166
(2,8-Dimethyl-5-phosphononona-2,7-dien-5-yl)phosphonic acid
CID 44452371
[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]phosphonic acid
CID 10353790
Farnesyl phosphonic acid
CID 87674765
hydroxy-oxo-[(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl]phosphanium
CID 19809616
2,4,8,12-Tetramethyltrideca-3,7,11-trien-2-ylphosphonic acid
CID 91611249
[(E)-dec-5-en-5-yl]-hydroxy-oxophosphanium
CID 134934047
[(2E)-2-ethyl-4,5-dimethylhexa-2,4-dienyl]-(fluoromethyl)phosphinic acid
CID 143340153
[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphonic acid
CID 10017574
[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-phosphonooxyphosphinic acid
CID 10018240
phosphonooxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphinic acid
CID 10022517

Frequently Asked Questions

What is the IUPAC name of [(3E)-4-ethyl-6-methylhepta-3,5-dien-3-yl]phosphonic acid?
The IUPAC name of [(3E)-4-ethyl-6-methylhepta-3,5-dien-3-yl]phosphonic acid (CID 87918701) is [(3E)-4-ethyl-6-methylhepta-3,5-dien-3-yl]phosphonic acid.
What is the SMILES notation for [(3E)-4-ethyl-6-methylhepta-3,5-dien-3-yl]phosphonic acid?
The canonical SMILES for [(3E)-4-ethyl-6-methylhepta-3,5-dien-3-yl]phosphonic acid is CC/C(C=C(C)C)=C(/CC)P(=O)(O)O.
What is the InChIKey of [(3E)-4-ethyl-6-methylhepta-3,5-dien-3-yl]phosphonic acid?
The InChIKey is CNOXTXQJOVVBQT-MDZDMXLPSA-N. The full InChI is InChI=1S/C10H19O3P/c1-5-9(7-8(3)4)10(6-2)14(11,12)13/h7H,5-6H2,1-4H3,(H2,11,12,13)/b10-9+.
What are the key properties of [(3E)-4-ethyl-6-methylhepta-3,5-dien-3-yl]phosphonic acid?
[(3E)-4-ethyl-6-methylhepta-3,5-dien-3-yl]phosphonic acid has a molecular weight of 218.23 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-4-ethyl-6-methylhepta-3,5-dien-3-yl]phosphonic acid is sourced from PubChem (CID 87918701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).