butyl 3-cyclohexa-1,5-dien-1-yl-2-(cyclohexa-1,5-dien-1-ylmethyl)-4-hydroxy-5-oxofuran-2-carboxylate

C22H26O5 — CID 177145086

IUPACbutyl 3-cyclohexa-1,5-dien-1-yl-2-(cyclohexa-1,5-dien-1-ylmethyl)-4-hydroxy-5-oxofuran-2-carboxylate
SMILESCCCCOC(=O)C1(CC2=CCCC=C2)OC(=O)C(O)=C1C1=CCCC=C1
InChIInChI=1S/C22H26O5/c1-2-3-14-26-21(25)22(15-16-10-6-4-7-11-16)18(19(23)20(24)27-22)17-12-8-5-9-13-17/h6,8,10-13,23H,2-5,7,9,14-15H2,1H3
InChIKeyQFSCOTSDSKYQRE-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.38
Rot. Bonds7

About butyl 3-cyclohexa-1,5-dien-1-yl-2-(cyclohexa-1,5-dien-1-ylmethyl)-4-hydroxy-5-oxofuran-2-carboxylate

butyl 3-cyclohexa-1,5-dien-1-yl-2-(cyclohexa-1,5-dien-1-ylmethyl)-4-hydroxy-5-oxofuran-2-carboxylate (PubChem CID 177145086) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is butyl 3-cyclohexa-1,5-dien-1-yl-2-(cyclohexa-1,5-dien-1-ylmethyl)-4-hydroxy-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Namebutyl 3-cyclohexa-1,5-dien-1-yl-2-(cyclohexa-1,5-dien-1-ylmethyl)-4-hydroxy-5-oxofuran-2-carboxylate
PubChem CID177145086
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Namebutyl 3-cyclohexa-1,5-dien-1-yl-2-(cyclohexa-1,5-dien-1-ylmethyl)-4-hydroxy-5-oxofuran-2-carboxylate
SMILESCCCCOC(=O)C1(CC2=CCCC=C2)OC(=O)C(O)=C1C1=CCCC=C1
InChIInChI=1S/C22H26O5/c1-2-3-14-26-21(25)22(15-16-10-6-4-7-11-16)18(19(23)20(24)27-22)17-12-8-5-9-13-17/h6,8,10-13,23H,2-5,7,9,14-15H2,1H3
InChIKeyQFSCOTSDSKYQRE-UHFFFAOYSA-N
XLogP4.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 3-cyclohexa-1,5-dien-1-yl-2-(cyclohexa-1,5-dien-1-ylmethyl)-4-hydroxy-5-oxofuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-[(7S)-7-[(2E,4E,6S)-4,6-dimethyldeca-2,4-dienoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid
CID 155535576
T22Azaphilone
CID 76326344
Chrysodine
CID 6450305
Phomopsone B
CID 156582437
tert-butyl (E)-3-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)prop-2-enoate
CID 11858701
[(7S)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
CID 169491863
[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] propanoate
CID 16759496
(3-Hepta-1,3,5-trienyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate
CID 3085009
Methyl 3-ethyl-4-hydroxy-5-oxo-2-propylfuran-2-carboxylate
CID 13760984
4-Hydroxy-3-(2-methylbenzene-6-id-1-yl)-1-oxaspiro[4.5]dec-3-en-2-one;tungsten
CID 57829014
(3,6a-Dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl) 2-methylbutanoate
CID 72546357
ethyl (2E)-2-[3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxoisochromen-8-ylidene]acetate
CID 89716596

Frequently Asked Questions

What is the IUPAC name of butyl 3-cyclohexa-1,5-dien-1-yl-2-(cyclohexa-1,5-dien-1-ylmethyl)-4-hydroxy-5-oxofuran-2-carboxylate?
The IUPAC name of butyl 3-cyclohexa-1,5-dien-1-yl-2-(cyclohexa-1,5-dien-1-ylmethyl)-4-hydroxy-5-oxofuran-2-carboxylate (CID 177145086) is butyl 3-cyclohexa-1,5-dien-1-yl-2-(cyclohexa-1,5-dien-1-ylmethyl)-4-hydroxy-5-oxofuran-2-carboxylate.
What is the SMILES notation for butyl 3-cyclohexa-1,5-dien-1-yl-2-(cyclohexa-1,5-dien-1-ylmethyl)-4-hydroxy-5-oxofuran-2-carboxylate?
The canonical SMILES for butyl 3-cyclohexa-1,5-dien-1-yl-2-(cyclohexa-1,5-dien-1-ylmethyl)-4-hydroxy-5-oxofuran-2-carboxylate is CCCCOC(=O)C1(CC2=CCCC=C2)OC(=O)C(O)=C1C1=CCCC=C1.
What is the InChIKey of butyl 3-cyclohexa-1,5-dien-1-yl-2-(cyclohexa-1,5-dien-1-ylmethyl)-4-hydroxy-5-oxofuran-2-carboxylate?
The InChIKey is QFSCOTSDSKYQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-2-3-14-26-21(25)22(15-16-10-6-4-7-11-16)18(19(23)20(24)27-22)17-12-8-5-9-13-17/h6,8,10-13,23H,2-5,7,9,14-15H2,1H3.
What are the key properties of butyl 3-cyclohexa-1,5-dien-1-yl-2-(cyclohexa-1,5-dien-1-ylmethyl)-4-hydroxy-5-oxofuran-2-carboxylate?
butyl 3-cyclohexa-1,5-dien-1-yl-2-(cyclohexa-1,5-dien-1-ylmethyl)-4-hydroxy-5-oxofuran-2-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-cyclohexa-1,5-dien-1-yl-2-(cyclohexa-1,5-dien-1-ylmethyl)-4-hydroxy-5-oxofuran-2-carboxylate is sourced from PubChem (CID 177145086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).