bis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate

C23H36O4 — CID 137373716

IUPACbis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
SMILESCCCCCC1(C=C(C(=O)OCC(C)C)C(=O)OCC(C)C)C=CC=CC1
InChIInChI=1S/C23H36O4/c1-6-7-9-12-23(13-10-8-11-14-23)15-20(21(24)26-16-18(2)3)22(25)27-17-19(4)5/h8,10-11,13,15,18-19H,6-7,9,12,14,16-17H2,1-5H3
InChIKeySKVGMRYIWHCDEI-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.39
Rot. Bonds11

About bis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate

bis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate (PubChem CID 137373716) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
PubChem CID137373716
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Namebis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
SMILESCCCCCC1(C=C(C(=O)OCC(C)C)C(=O)OCC(C)C)C=CC=CC1
InChIInChI=1S/C23H36O4/c1-6-7-9-12-23(13-10-8-11-14-23)15-20(21(24)26-16-18(2)3)22(25)27-17-19(4)5/h8,10-11,13,15,18-19H,6-7,9,12,14,16-17H2,1-5H3
InChIKeySKVGMRYIWHCDEI-UHFFFAOYSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 140676679
diethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 140676685
bis(2-methylpropyl) 2-[[1-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methylidene]propanedioate
CID 137373947
dimethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 137373887
bis(2-methylpropyl) 2-(2-butylheptylidene)propanedioate
CID 90311168
2-O-(2-methylpropyl) 1-O-pentyl oxalate
CID 6420703
bis(2-methylpropyl) (Z)-2,3-dipentylbut-2-enedioate
CID 22227592
2-O-(2-methylpropyl) 1-O-octadecyl oxalate
CID 6420713
bis(2-methylpropyl) (Z)-2,3-dihexylbut-2-enedioate
CID 88549415
bis(2-methylpropyl) (Z)-2-octyl-3-pentylbut-2-enedioate
CID 88548841
5-butyl-5-(2-cyclohexyloxyethenyl)cyclohexa-1,3-diene
CID 139960072
1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate
CID 127255524

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate?
The IUPAC name of bis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate (CID 137373716) is bis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate is CCCCCC1(C=C(C(=O)OCC(C)C)C(=O)OCC(C)C)C=CC=CC1.
What is the InChIKey of bis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate?
The InChIKey is SKVGMRYIWHCDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-6-7-9-12-23(13-10-8-11-14-23)15-20(21(24)26-16-18(2)3)22(25)27-17-19(4)5/h8,10-11,13,15,18-19H,6-7,9,12,14,16-17H2,1-5H3.
What are the key properties of bis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate?
bis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate has a molecular weight of 376.54 g/mol, XLogP of 5.39, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate is sourced from PubChem (CID 137373716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).