trans-(1S,2S)-1-[butan-2-yl(ethoxy)phosphoryl]-2-ethenylcyclopropane

C11H21O2P — CID 70329993

IUPACtrans-(1S,2S)-1-[butan-2-yl(ethoxy)phosphoryl]-2-ethenylcyclopropane
SMILESC=C[C@@H]1C[C@@H]1P(=O)(OCC)C(C)CC
InChIInChI=1S/C11H21O2P/c1-5-9(4)14(12,13-7-3)11-8-10(11)6-2/h6,9-11H,2,5,7-8H2,1,3-4H3/t9?,10-,11+,14?/m1/s1
InChIKeyFWZWIKOONPPJKM-PYUIQPRZSA-N
MW216.26 g/mol
LogP3.67
Rot. Bonds6

About trans-(1S,2S)-1-[butan-2-yl(ethoxy)phosphoryl]-2-ethenylcyclopropane

trans-(1S,2S)-1-[butan-2-yl(ethoxy)phosphoryl]-2-ethenylcyclopropane (PubChem CID 70329993) has the molecular formula C11H21O2P and a molecular weight of 216.26 g/mol. Its IUPAC name is trans-(1S,2S)-1-[butan-2-yl(ethoxy)phosphoryl]-2-ethenylcyclopropane.

Molecular Properties

Compound Nametrans-(1S,2S)-1-[butan-2-yl(ethoxy)phosphoryl]-2-ethenylcyclopropane
PubChem CID70329993
Molecular FormulaC11H21O2P
Molecular Weight216.26 g/mol
Exact Mass216.13
IUPAC Nametrans-(1S,2S)-1-[butan-2-yl(ethoxy)phosphoryl]-2-ethenylcyclopropane
SMILESC=C[C@@H]1C[C@@H]1P(=O)(OCC)C(C)CC
InChIInChI=1S/C11H21O2P/c1-5-9(4)14(12,13-7-3)11-8-10(11)6-2/h6,9-11H,2,5,7-8H2,1,3-4H3/t9?,10-,11+,14?/m1/s1
InChIKeyFWZWIKOONPPJKM-PYUIQPRZSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Diethoxyphosphorylhex-1-ene
CID 10466042
(E)-1-diethoxyphosphoryl-3-methylbut-1-ene
CID 11830581
(4-Pentenyl)phosphonic acid diethyl ester
CID 13462469
(Z)-1-diethoxyphosphorylhex-1-ene
CID 11063957
5-Diethoxyphosphorylhex-1-ene
CID 85795847
(E)-3-methyl-1-[methyl(propan-2-yloxy)phosphoryl]but-1-ene
CID 12062970
(Z)-1-diethoxyphosphoryl-3-methylbut-1-ene
CID 13291222
(E)-1-diethoxyphosphoryl-4-methylpent-1-ene
CID 13291223
Diethyl (3-methylbut-1-en-1-yl)phosphonate
CID 71407469
Diisobutyl hexenyl phosphonate
CID 129760246
Ethoxy-hex-5-enyl-oxophosphanium
CID 134973479
3-[But-3-enoxy(2-methylprop-2-enyl)phosphoryl]-2-methylprop-1-ene
CID 135079290

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-[butan-2-yl(ethoxy)phosphoryl]-2-ethenylcyclopropane?
The IUPAC name of trans-(1S,2S)-1-[butan-2-yl(ethoxy)phosphoryl]-2-ethenylcyclopropane (CID 70329993) is trans-(1S,2S)-1-[butan-2-yl(ethoxy)phosphoryl]-2-ethenylcyclopropane.
What is the SMILES notation for trans-(1S,2S)-1-[butan-2-yl(ethoxy)phosphoryl]-2-ethenylcyclopropane?
The canonical SMILES for trans-(1S,2S)-1-[butan-2-yl(ethoxy)phosphoryl]-2-ethenylcyclopropane is C=C[C@@H]1C[C@@H]1P(=O)(OCC)C(C)CC.
What is the InChIKey of trans-(1S,2S)-1-[butan-2-yl(ethoxy)phosphoryl]-2-ethenylcyclopropane?
The InChIKey is FWZWIKOONPPJKM-PYUIQPRZSA-N. The full InChI is InChI=1S/C11H21O2P/c1-5-9(4)14(12,13-7-3)11-8-10(11)6-2/h6,9-11H,2,5,7-8H2,1,3-4H3/t9?,10-,11+,14?/m1/s1.
What are the key properties of trans-(1S,2S)-1-[butan-2-yl(ethoxy)phosphoryl]-2-ethenylcyclopropane?
trans-(1S,2S)-1-[butan-2-yl(ethoxy)phosphoryl]-2-ethenylcyclopropane has a molecular weight of 216.26 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-[butan-2-yl(ethoxy)phosphoryl]-2-ethenylcyclopropane is sourced from PubChem (CID 70329993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).