but-1-ene;[4-[[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]phenyl] 2,2-dimethylpropanoate;ethane

C36H58NO6P — CID 144939586

IUPACbut-1-ene;[4-[[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]phenyl] 2,2-dimethylpropanoate;ethane
SMILESC=CCC.CC.CC(C)N(C(C)C)P(OCc1ccc(OC(=O)C(C)(C)C)cc1)OCc1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C30H44NO6P.C4H8.C2H6/c1-21(2)31(22(3)4)38(34-19-23-11-15-25(16-12-23)36-27(32)29(5,6)7)35-20-24-13-17-26(18-14-24)37-28(33)30(8,9)10;1-3-4-2;1-2/h11-18,21-22H,19-20H2,1-10H3;3H,1,4H2,2H3;1-2H3
InChIKeyRMFGMVMPWTZVNH-UHFFFAOYSA-N
MW631.84 g/mol
LogP10.28
Rot. Bonds12

About but-1-ene;[4-[[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]phenyl] 2,2-dimethylpropanoate;ethane

but-1-ene;[4-[[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]phenyl] 2,2-dimethylpropanoate;ethane (PubChem CID 144939586) has the molecular formula C36H58NO6P and a molecular weight of 631.84 g/mol. Its IUPAC name is but-1-ene;[4-[[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]phenyl] 2,2-dimethylpropanoate;ethane.

Molecular Properties

Compound Namebut-1-ene;[4-[[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]phenyl] 2,2-dimethylpropanoate;ethane
PubChem CID144939586
Molecular FormulaC36H58NO6P
Molecular Weight631.84 g/mol
Exact Mass631.40
IUPAC Namebut-1-ene;[4-[[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]phenyl] 2,2-dimethylpropanoate;ethane
SMILESC=CCC.CC.CC(C)N(C(C)C)P(OCc1ccc(OC(=O)C(C)(C)C)cc1)OCc1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C30H44NO6P.C4H8.C2H6/c1-21(2)31(22(3)4)38(34-19-23-11-15-25(16-12-23)36-27(32)29(5,6)7)35-20-24-13-17-26(18-14-24)37-28(33)30(8,9)10;1-3-4-2;1-2/h11-18,21-22H,19-20H2,1-10H3;3H,1,4H2,2H3;1-2H3
InChIKeyRMFGMVMPWTZVNH-UHFFFAOYSA-N
XLogP10.28
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.84
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate
CID 118427003
[4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate
CID 59081476
[5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 10818709
[4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate
CID 12965724
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
[4-(but-3-ynylperoxymethyl)phenyl] 2,2-dimethylpropanoate
CID 118427002
[4-[4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 146513219
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
CID 22447512
[4-(propylamino)phenyl] 2,2-dimethylpropanoate
CID 82532439
3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid
CID 97036311

Frequently Asked Questions

What is the IUPAC name of but-1-ene;[4-[[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]phenyl] 2,2-dimethylpropanoate;ethane?
The IUPAC name of but-1-ene;[4-[[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]phenyl] 2,2-dimethylpropanoate;ethane (CID 144939586) is but-1-ene;[4-[[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]phenyl] 2,2-dimethylpropanoate;ethane.
What is the SMILES notation for but-1-ene;[4-[[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]phenyl] 2,2-dimethylpropanoate;ethane?
The canonical SMILES for but-1-ene;[4-[[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]phenyl] 2,2-dimethylpropanoate;ethane is C=CCC.CC.CC(C)N(C(C)C)P(OCc1ccc(OC(=O)C(C)(C)C)cc1)OCc1ccc(OC(=O)C(C)(C)C)cc1.
What is the InChIKey of but-1-ene;[4-[[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]phenyl] 2,2-dimethylpropanoate;ethane?
The InChIKey is RMFGMVMPWTZVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44NO6P.C4H8.C2H6/c1-21(2)31(22(3)4)38(34-19-23-11-15-25(16-12-23)36-27(32)29(5,6)7)35-20-24-13-17-26(18-14-24)37-28(33)30(8,9)10;1-3-4-2;1-2/h11-18,21-22H,19-20H2,1-10H3;3H,1,4H2,2H3;1-2H3.
What are the key properties of but-1-ene;[4-[[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]phenyl] 2,2-dimethylpropanoate;ethane?
but-1-ene;[4-[[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]phenyl] 2,2-dimethylpropanoate;ethane has a molecular weight of 631.84 g/mol, XLogP of 10.28, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;[4-[[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]phenyl] 2,2-dimethylpropanoate;ethane is sourced from PubChem (CID 144939586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).