bis(1-butylcyclohexa-2,4-dien-1-yl) hexanedioate

C26H38O4 — CID 66661159

IUPACbis(1-butylcyclohexa-2,4-dien-1-yl) hexanedioate
SMILESCCCCC1(OC(=O)CCCCC(=O)OC2(CCCC)C=CC=CC2)C=CC=CC1
InChIInChI=1S/C26H38O4/c1-3-5-17-25(19-11-7-12-20-25)29-23(27)15-9-10-16-24(28)30-26(18-6-4-2)21-13-8-14-22-26/h7-8,11-14,19,21H,3-6,9-10,15-18,20,22H2,1-2H3
InChIKeyBNCINJSRACQJEK-UHFFFAOYSA-N
MW414.59 g/mol
LogP6.52
Rot. Bonds13

About bis(1-butylcyclohexa-2,4-dien-1-yl) hexanedioate

bis(1-butylcyclohexa-2,4-dien-1-yl) hexanedioate (PubChem CID 66661159) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is bis(1-butylcyclohexa-2,4-dien-1-yl) hexanedioate.

Molecular Properties

Compound Namebis(1-butylcyclohexa-2,4-dien-1-yl) hexanedioate
PubChem CID66661159
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Namebis(1-butylcyclohexa-2,4-dien-1-yl) hexanedioate
SMILESCCCCC1(OC(=O)CCCCC(=O)OC2(CCCC)C=CC=CC2)C=CC=CC1
InChIInChI=1S/C26H38O4/c1-3-5-17-25(19-11-7-12-20-25)29-23(27)15-9-10-16-24(28)30-26(18-6-4-2)21-13-8-14-22-26/h7-8,11-14,19,21H,3-6,9-10,15-18,20,22H2,1-2H3
InChIKeyBNCINJSRACQJEK-UHFFFAOYSA-N
XLogP6.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-butylcyclohexa-2,4-dien-1-yl) hexanedioate?
The IUPAC name of bis(1-butylcyclohexa-2,4-dien-1-yl) hexanedioate (CID 66661159) is bis(1-butylcyclohexa-2,4-dien-1-yl) hexanedioate.
What is the SMILES notation for bis(1-butylcyclohexa-2,4-dien-1-yl) hexanedioate?
The canonical SMILES for bis(1-butylcyclohexa-2,4-dien-1-yl) hexanedioate is CCCCC1(OC(=O)CCCCC(=O)OC2(CCCC)C=CC=CC2)C=CC=CC1.
What is the InChIKey of bis(1-butylcyclohexa-2,4-dien-1-yl) hexanedioate?
The InChIKey is BNCINJSRACQJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c1-3-5-17-25(19-11-7-12-20-25)29-23(27)15-9-10-16-24(28)30-26(18-6-4-2)21-13-8-14-22-26/h7-8,11-14,19,21H,3-6,9-10,15-18,20,22H2,1-2H3.
What are the key properties of bis(1-butylcyclohexa-2,4-dien-1-yl) hexanedioate?
bis(1-butylcyclohexa-2,4-dien-1-yl) hexanedioate has a molecular weight of 414.59 g/mol, XLogP of 6.52, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butylcyclohexa-2,4-dien-1-yl) hexanedioate is sourced from PubChem (CID 66661159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).