(3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylheptane

C14H29O3P — CID 10588496

IUPAC(3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylheptane
SMILESCCCC/C(=C\P(=O)(OCC)OCC)C(C)(C)C
InChIInChI=1S/C14H29O3P/c1-7-10-11-13(14(4,5)6)12-18(15,16-8-2)17-9-3/h12H,7-11H2,1-6H3/b13-12+
InChIKeyNQWCMUASLUDNKY-OUKQBFOZSA-N
MW276.36 g/mol
LogP5.37
Rot. Bonds8

About (3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylheptane

(3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylheptane (PubChem CID 10588496) has the molecular formula C14H29O3P and a molecular weight of 276.36 g/mol. Its IUPAC name is (3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylheptane.

Molecular Properties

Compound Name(3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylheptane
PubChem CID10588496
Molecular FormulaC14H29O3P
Molecular Weight276.36 g/mol
Exact Mass276.19
IUPAC Name(3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylheptane
SMILESCCCC/C(=C\P(=O)(OCC)OCC)C(C)(C)C
InChIInChI=1S/C14H29O3P/c1-7-10-11-13(14(4,5)6)12-18(15,16-8-2)17-9-3/h12H,7-11H2,1-6H3/b13-12+
InChIKeyNQWCMUASLUDNKY-OUKQBFOZSA-N
XLogP5.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.36
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylpentane
CID 10514693
(3Z)-3-(diethoxyphosphorylmethylidene)heptane
CID 10562512
(Z)-1-diethoxyphosphoryl-2-methylhex-1-ene
CID 10633435
5-(Diethoxyphosphorylmethylidene)nonane
CID 10660090
(E)-1-diethoxyphosphoryl-2-methyloct-1-ene
CID 10849072
(E)-1-diethoxyphosphoryl-2,3-dimethyloct-1-ene
CID 134895023
(E)-1-diethoxyphosphoryl-3-methyloct-1-ene
CID 134895029
2,7-Dimethyl-4-methylideneoctane;2-methyl-1-[methyl(2-methylpropyl)phosphoryl]oxypropane
CID 158926281
(Z)-1-diethoxyphosphoryl-2-methyloct-1-ene
CID 10587562
3-Diethoxyphosphoryl-2-methylhept-1-ene
CID 10658188
3-Diethoxyphosphoryl-2-methyloct-1-ene
CID 10706610
(E)-1-diethoxyphosphoryl-2-methylhept-1-ene
CID 10753066

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylheptane?
The IUPAC name of (3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylheptane (CID 10588496) is (3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylheptane.
What is the SMILES notation for (3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylheptane?
The canonical SMILES for (3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylheptane is CCCC/C(=C\P(=O)(OCC)OCC)C(C)(C)C.
What is the InChIKey of (3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylheptane?
The InChIKey is NQWCMUASLUDNKY-OUKQBFOZSA-N. The full InChI is InChI=1S/C14H29O3P/c1-7-10-11-13(14(4,5)6)12-18(15,16-8-2)17-9-3/h12H,7-11H2,1-6H3/b13-12+.
What are the key properties of (3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylheptane?
(3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylheptane has a molecular weight of 276.36 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylheptane is sourced from PubChem (CID 10588496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).