butyl acetate;5-methoxycarbonylhexa-2,5-dienoic acid

C14H22O6 — CID 88715043

IUPACbutyl acetate;5-methoxycarbonylhexa-2,5-dienoic acid
SMILESC=C(CC=CC(=O)O)C(=O)OC.CCCCOC(C)=O
InChIInChI=1S/C8H10O4.C6H12O2/c1-6(8(11)12-2)4-3-5-7(9)10;1-3-4-5-8-6(2)7/h3,5H,1,4H2,2H3,(H,9,10);3-5H2,1-2H3
InChIKeyNHXVFAMCAVQSHN-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.10
Rot. Bonds7

About butyl acetate;5-methoxycarbonylhexa-2,5-dienoic acid

butyl acetate;5-methoxycarbonylhexa-2,5-dienoic acid (PubChem CID 88715043) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is butyl acetate;5-methoxycarbonylhexa-2,5-dienoic acid.

Molecular Properties

Compound Namebutyl acetate;5-methoxycarbonylhexa-2,5-dienoic acid
PubChem CID88715043
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namebutyl acetate;5-methoxycarbonylhexa-2,5-dienoic acid
SMILESC=C(CC=CC(=O)O)C(=O)OC.CCCCOC(C)=O
InChIInChI=1S/C8H10O4.C6H12O2/c1-6(8(11)12-2)4-3-5-7(9)10;1-3-4-5-8-6(2)7/h3,5H,1,4H2,2H3,(H,9,10);3-5H2,1-2H3
InChIKeyNHXVFAMCAVQSHN-UHFFFAOYSA-N
XLogP2.10
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl acetate;5-methoxycarbonylhexa-2,5-dienoic acid?
The IUPAC name of butyl acetate;5-methoxycarbonylhexa-2,5-dienoic acid (CID 88715043) is butyl acetate;5-methoxycarbonylhexa-2,5-dienoic acid.
What is the SMILES notation for butyl acetate;5-methoxycarbonylhexa-2,5-dienoic acid?
The canonical SMILES for butyl acetate;5-methoxycarbonylhexa-2,5-dienoic acid is C=C(CC=CC(=O)O)C(=O)OC.CCCCOC(C)=O.
What is the InChIKey of butyl acetate;5-methoxycarbonylhexa-2,5-dienoic acid?
The InChIKey is NHXVFAMCAVQSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4.C6H12O2/c1-6(8(11)12-2)4-3-5-7(9)10;1-3-4-5-8-6(2)7/h3,5H,1,4H2,2H3,(H,9,10);3-5H2,1-2H3.
What are the key properties of butyl acetate;5-methoxycarbonylhexa-2,5-dienoic acid?
butyl acetate;5-methoxycarbonylhexa-2,5-dienoic acid has a molecular weight of 286.32 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl acetate;5-methoxycarbonylhexa-2,5-dienoic acid is sourced from PubChem (CID 88715043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).