[4-(2-acetyloxypropyl)-7-ethoxy-6-formamido-2-methyl-7-oxo-3-propan-2-ylhept-4-en-3-yl]phosphonic acid

C19H34NO8P — CID 173333570

IUPAC[4-(2-acetyloxypropyl)-7-ethoxy-6-formamido-2-methyl-7-oxo-3-propan-2-ylhept-4-en-3-yl]phosphonic acid
SMILESCCOC(=O)C(C=C(CC(C)OC(C)=O)C(C(C)C)(C(C)C)P(=O)(O)O)NC=O
InChIInChI=1S/C19H34NO8P/c1-8-27-18(23)17(20-11-21)10-16(9-14(6)28-15(7)22)19(12(2)3,13(4)5)29(24,25)26/h10-14,17H,8-9H2,1-7H3,(H,20,21)(H2,24,25,26)
InChIKeyMVECEISODGHOBM-UHFFFAOYSA-N
MW435.45 g/mol
LogP2.16
Rot. Bonds12

About [4-(2-acetyloxypropyl)-7-ethoxy-6-formamido-2-methyl-7-oxo-3-propan-2-ylhept-4-en-3-yl]phosphonic acid

[4-(2-acetyloxypropyl)-7-ethoxy-6-formamido-2-methyl-7-oxo-3-propan-2-ylhept-4-en-3-yl]phosphonic acid (PubChem CID 173333570) has the molecular formula C19H34NO8P and a molecular weight of 435.45 g/mol. Its IUPAC name is [4-(2-acetyloxypropyl)-7-ethoxy-6-formamido-2-methyl-7-oxo-3-propan-2-ylhept-4-en-3-yl]phosphonic acid.

Molecular Properties

Compound Name[4-(2-acetyloxypropyl)-7-ethoxy-6-formamido-2-methyl-7-oxo-3-propan-2-ylhept-4-en-3-yl]phosphonic acid
PubChem CID173333570
Molecular FormulaC19H34NO8P
Molecular Weight435.45 g/mol
Exact Mass435.20
IUPAC Name[4-(2-acetyloxypropyl)-7-ethoxy-6-formamido-2-methyl-7-oxo-3-propan-2-ylhept-4-en-3-yl]phosphonic acid
SMILESCCOC(=O)C(C=C(CC(C)OC(C)=O)C(C(C)C)(C(C)C)P(=O)(O)O)NC=O
InChIInChI=1S/C19H34NO8P/c1-8-27-18(23)17(20-11-21)10-16(9-14(6)28-15(7)22)19(12(2)3,13(4)5)29(24,25)26/h10-14,17H,8-9H2,1-7H3,(H,20,21)(H2,24,25,26)
InChIKeyMVECEISODGHOBM-UHFFFAOYSA-N
XLogP2.16
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-acetyloxy-4-(2,4-dimethyl-3-phosphonopentan-3-yl)-2-formamidooct-3-enoic acid
CID 173333579
ethyl (E)-5-[ethyl(methyl)phosphanyl]-2-formamido-4-methylpent-3-enoate
CID 88509026
ethyl 5-diethoxyphosphoryl-2-formamidopent-3-enoate
CID 54022303
ethyl 2-acetyloxy-3-methyl-4-oxobutanoate
CID 54473881
ethyl 4-[di(propan-2-yloxy)phosphorylmethyl]-2-formamido-5-phenylmethoxypent-3-enoate
CID 54347440
ethyl (E)-4-benzyl-5-diethoxyphosphoryl-2-formamidopent-3-enoate
CID 86745092
1-[2-acetyloxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl acetate
CID 21023155
ethyl (2S)-2-formamido-4-methylpentanoate
CID 54441995
ethyl (4S)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123230146
4-formylpent-4-en-2-yl acetate
CID 18991520
ethyl (2R)-3-diethoxyphosphoryl-2-formamidopropanoate
CID 102070420
[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] acetate
CID 11288623

Frequently Asked Questions

What is the IUPAC name of [4-(2-acetyloxypropyl)-7-ethoxy-6-formamido-2-methyl-7-oxo-3-propan-2-ylhept-4-en-3-yl]phosphonic acid?
The IUPAC name of [4-(2-acetyloxypropyl)-7-ethoxy-6-formamido-2-methyl-7-oxo-3-propan-2-ylhept-4-en-3-yl]phosphonic acid (CID 173333570) is [4-(2-acetyloxypropyl)-7-ethoxy-6-formamido-2-methyl-7-oxo-3-propan-2-ylhept-4-en-3-yl]phosphonic acid.
What is the SMILES notation for [4-(2-acetyloxypropyl)-7-ethoxy-6-formamido-2-methyl-7-oxo-3-propan-2-ylhept-4-en-3-yl]phosphonic acid?
The canonical SMILES for [4-(2-acetyloxypropyl)-7-ethoxy-6-formamido-2-methyl-7-oxo-3-propan-2-ylhept-4-en-3-yl]phosphonic acid is CCOC(=O)C(C=C(CC(C)OC(C)=O)C(C(C)C)(C(C)C)P(=O)(O)O)NC=O.
What is the InChIKey of [4-(2-acetyloxypropyl)-7-ethoxy-6-formamido-2-methyl-7-oxo-3-propan-2-ylhept-4-en-3-yl]phosphonic acid?
The InChIKey is MVECEISODGHOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34NO8P/c1-8-27-18(23)17(20-11-21)10-16(9-14(6)28-15(7)22)19(12(2)3,13(4)5)29(24,25)26/h10-14,17H,8-9H2,1-7H3,(H,20,21)(H2,24,25,26).
What are the key properties of [4-(2-acetyloxypropyl)-7-ethoxy-6-formamido-2-methyl-7-oxo-3-propan-2-ylhept-4-en-3-yl]phosphonic acid?
[4-(2-acetyloxypropyl)-7-ethoxy-6-formamido-2-methyl-7-oxo-3-propan-2-ylhept-4-en-3-yl]phosphonic acid has a molecular weight of 435.45 g/mol, XLogP of 2.16, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-acetyloxypropyl)-7-ethoxy-6-formamido-2-methyl-7-oxo-3-propan-2-ylhept-4-en-3-yl]phosphonic acid is sourced from PubChem (CID 173333570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).