(E)-3-(4-nitrosooxy-2-octylphenyl)prop-2-enoic acid

C17H23NO4 — CID 174560744

IUPAC(E)-3-(4-nitrosooxy-2-octylphenyl)prop-2-enoic acid
SMILESCCCCCCCCc1cc(ON=O)ccc1/C=C/C(=O)O
InChIInChI=1S/C17H23NO4/c1-2-3-4-5-6-7-8-15-13-16(22-18-21)11-9-14(15)10-12-17(19)20/h9-13H,2-8H2,1H3,(H,19,20)/b12-10+
InChIKeyOUGIALCTOZTJEX-ZRDIBKRKSA-N
MW305.37 g/mol
LogP4.75
Rot. Bonds11

About (E)-3-(4-nitrosooxy-2-octylphenyl)prop-2-enoic acid

(E)-3-(4-nitrosooxy-2-octylphenyl)prop-2-enoic acid (PubChem CID 174560744) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (E)-3-(4-nitrosooxy-2-octylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-nitrosooxy-2-octylphenyl)prop-2-enoic acid
PubChem CID174560744
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(E)-3-(4-nitrosooxy-2-octylphenyl)prop-2-enoic acid
SMILESCCCCCCCCc1cc(ON=O)ccc1/C=C/C(=O)O
InChIInChI=1S/C17H23NO4/c1-2-3-4-5-6-7-8-15-13-16(22-18-21)11-9-14(15)10-12-17(19)20/h9-13H,2-8H2,1H3,(H,19,20)/b12-10+
InChIKeyOUGIALCTOZTJEX-ZRDIBKRKSA-N
XLogP4.75
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
CID 57408263
(E)-3-(2-butyl-4-formylphenyl)prop-2-enoic acid
CID 87227911
[3-pentyl-4-[(E)-2-(2-pentyl-4-prop-2-enoyloxyphenyl)ethenyl]phenyl] prop-2-enoate
CID 67462765
(E)-3-[2-(3-chloropropyl)-4-(difluoromethoxy)phenyl]prop-2-enoic acid
CID 118814050
2-heptyl-4-methoxybenzoic acid
CID 174870119
(E)-3-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 118819656
3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77065394
3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 77065362
methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 67120808
(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid
CID 66856961
3-[4-[(4-decoxyphenyl)methylideneamino]-2-(2-methylbutyl)phenyl]prop-2-enoic acid
CID 70186940
(E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 102983306

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrosooxy-2-octylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-nitrosooxy-2-octylphenyl)prop-2-enoic acid (CID 174560744) is (E)-3-(4-nitrosooxy-2-octylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-nitrosooxy-2-octylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-nitrosooxy-2-octylphenyl)prop-2-enoic acid is CCCCCCCCc1cc(ON=O)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(4-nitrosooxy-2-octylphenyl)prop-2-enoic acid?
The InChIKey is OUGIALCTOZTJEX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H23NO4/c1-2-3-4-5-6-7-8-15-13-16(22-18-21)11-9-14(15)10-12-17(19)20/h9-13H,2-8H2,1H3,(H,19,20)/b12-10+.
What are the key properties of (E)-3-(4-nitrosooxy-2-octylphenyl)prop-2-enoic acid?
(E)-3-(4-nitrosooxy-2-octylphenyl)prop-2-enoic acid has a molecular weight of 305.37 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrosooxy-2-octylphenyl)prop-2-enoic acid is sourced from PubChem (CID 174560744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).