4-[1-hydroxy-3-(3-methoxyphenyl)prop-2-enoxy]butyl nitrate

C14H19NO6 — CID 91079459

IUPAC4-[1-hydroxy-3-(3-methoxyphenyl)prop-2-enoxy]butyl nitrate
SMILESCOc1cccc(C=CC(O)OCCCCO[N+](=O)[O-])c1
InChIInChI=1S/C14H19NO6/c1-19-13-6-4-5-12(11-13)7-8-14(16)20-9-2-3-10-21-15(17)18/h4-8,11,14,16H,2-3,9-10H2,1H3
InChIKeyMHODWGYUGAQXKU-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.03
Rot. Bonds10

About 4-[1-hydroxy-3-(3-methoxyphenyl)prop-2-enoxy]butyl nitrate

4-[1-hydroxy-3-(3-methoxyphenyl)prop-2-enoxy]butyl nitrate (PubChem CID 91079459) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[1-hydroxy-3-(3-methoxyphenyl)prop-2-enoxy]butyl nitrate.

Molecular Properties

Compound Name4-[1-hydroxy-3-(3-methoxyphenyl)prop-2-enoxy]butyl nitrate
PubChem CID91079459
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name4-[1-hydroxy-3-(3-methoxyphenyl)prop-2-enoxy]butyl nitrate
SMILESCOc1cccc(C=CC(O)OCCCCO[N+](=O)[O-])c1
InChIInChI=1S/C14H19NO6/c1-19-13-6-4-5-12(11-13)7-8-14(16)20-9-2-3-10-21-15(17)18/h4-8,11,14,16H,2-3,9-10H2,1H3
InChIKeyMHODWGYUGAQXKU-UHFFFAOYSA-N
XLogP2.03
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-2-(3-methoxyphenyl)ethenyl]phenol
CID 11401879
(E)-2-amino-4-(3-methoxyphenyl)but-3-enoic acid
CID 105460058
1-(3-methoxyphenyl)-N-methylmethanimine oxide
CID 4702337
[(E)-3-(3-methoxyphenyl)prop-2-enyl] formate
CID 173173536
1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 168866675
3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid
CID 175897427
2-[2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethanol
CID 6298371
6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 92911296
(Z)-N,N-diethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 97304942
1-[(E)-but-1-enyl]-3-methoxybenzene
CID 5382989
(1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 136703950
(E)-6-(3-methoxyphenyl)hex-5-en-1-ol
CID 14739737

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-3-(3-methoxyphenyl)prop-2-enoxy]butyl nitrate?
The IUPAC name of 4-[1-hydroxy-3-(3-methoxyphenyl)prop-2-enoxy]butyl nitrate (CID 91079459) is 4-[1-hydroxy-3-(3-methoxyphenyl)prop-2-enoxy]butyl nitrate.
What is the SMILES notation for 4-[1-hydroxy-3-(3-methoxyphenyl)prop-2-enoxy]butyl nitrate?
The canonical SMILES for 4-[1-hydroxy-3-(3-methoxyphenyl)prop-2-enoxy]butyl nitrate is COc1cccc(C=CC(O)OCCCCO[N+](=O)[O-])c1.
What is the InChIKey of 4-[1-hydroxy-3-(3-methoxyphenyl)prop-2-enoxy]butyl nitrate?
The InChIKey is MHODWGYUGAQXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-19-13-6-4-5-12(11-13)7-8-14(16)20-9-2-3-10-21-15(17)18/h4-8,11,14,16H,2-3,9-10H2,1H3.
What are the key properties of 4-[1-hydroxy-3-(3-methoxyphenyl)prop-2-enoxy]butyl nitrate?
4-[1-hydroxy-3-(3-methoxyphenyl)prop-2-enoxy]butyl nitrate has a molecular weight of 297.31 g/mol, XLogP of 2.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-3-(3-methoxyphenyl)prop-2-enoxy]butyl nitrate is sourced from PubChem (CID 91079459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).