(3Z)-3-(diethoxyphosphorylmethylidene)heptane

C12H25O3P — CID 10562512

IUPAC(3Z)-3-(diethoxyphosphorylmethylidene)heptane
SMILESCCCC/C(=C\P(=O)(OCC)OCC)CC
InChIInChI=1S/C12H25O3P/c1-5-9-10-12(6-2)11-16(13,14-7-3)15-8-4/h11H,5-10H2,1-4H3/b12-11-
InChIKeyZZJVPUNKBMNZGV-QXMHVHEDSA-N
MW248.30 g/mol
LogP4.74
Rot. Bonds9

About (3Z)-3-(diethoxyphosphorylmethylidene)heptane

(3Z)-3-(diethoxyphosphorylmethylidene)heptane (PubChem CID 10562512) has the molecular formula C12H25O3P and a molecular weight of 248.30 g/mol. Its IUPAC name is (3Z)-3-(diethoxyphosphorylmethylidene)heptane.

Molecular Properties

Compound Name(3Z)-3-(diethoxyphosphorylmethylidene)heptane
PubChem CID10562512
Molecular FormulaC12H25O3P
Molecular Weight248.30 g/mol
Exact Mass248.15
IUPAC Name(3Z)-3-(diethoxyphosphorylmethylidene)heptane
SMILESCCCC/C(=C\P(=O)(OCC)OCC)CC
InChIInChI=1S/C12H25O3P/c1-5-9-10-12(6-2)11-16(13,14-7-3)15-8-4/h11H,5-10H2,1-4H3/b12-11-
InChIKeyZZJVPUNKBMNZGV-QXMHVHEDSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(diethoxyphosphorylmethylidene)heptane?
The IUPAC name of (3Z)-3-(diethoxyphosphorylmethylidene)heptane (CID 10562512) is (3Z)-3-(diethoxyphosphorylmethylidene)heptane.
What is the SMILES notation for (3Z)-3-(diethoxyphosphorylmethylidene)heptane?
The canonical SMILES for (3Z)-3-(diethoxyphosphorylmethylidene)heptane is CCCC/C(=C\P(=O)(OCC)OCC)CC.
What is the InChIKey of (3Z)-3-(diethoxyphosphorylmethylidene)heptane?
The InChIKey is ZZJVPUNKBMNZGV-QXMHVHEDSA-N. The full InChI is InChI=1S/C12H25O3P/c1-5-9-10-12(6-2)11-16(13,14-7-3)15-8-4/h11H,5-10H2,1-4H3/b12-11-.
What are the key properties of (3Z)-3-(diethoxyphosphorylmethylidene)heptane?
(3Z)-3-(diethoxyphosphorylmethylidene)heptane has a molecular weight of 248.30 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(diethoxyphosphorylmethylidene)heptane is sourced from PubChem (CID 10562512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).