(4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate

C28H34O2 — CID 139868258

IUPAC(4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
SMILESC=CCCC1CCC2CC(c3ccc(C(=O)Oc4ccc(C)cc4)cc3)CCC2C1
InChIInChI=1S/C28H34O2/c1-3-4-5-21-8-9-26-19-25(15-14-24(26)18-21)22-10-12-23(13-11-22)28(29)30-27-16-6-20(2)7-17-27/h3,6-7,10-13,16-17,21,24-26H,1,4-5,8-9,14-15,18-19H2,2H3
InChIKeyUGLOSQRBIJYAJS-UHFFFAOYSA-N
MW402.58 g/mol
LogP7.48
Rot. Bonds6

About (4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate

(4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (PubChem CID 139868258) has the molecular formula C28H34O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is (4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
PubChem CID139868258
Molecular FormulaC28H34O2
Molecular Weight402.58 g/mol
Exact Mass402.26
IUPAC Name(4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
SMILESC=CCCC1CCC2CC(c3ccc(C(=O)Oc4ccc(C)cc4)cc3)CCC2C1
InChIInChI=1S/C28H34O2/c1-3-4-5-21-8-9-26-19-25(15-14-24(26)18-21)22-10-12-23(13-11-22)28(29)30-27-16-6-20(2)7-17-27/h3,6-7,10-13,16-17,21,24-26H,1,4-5,8-9,14-15,18-19H2,2H3
InChIKeyUGLOSQRBIJYAJS-UHFFFAOYSA-N
XLogP7.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?
The IUPAC name of (4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (CID 139868258) is (4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.
What is the SMILES notation for (4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?
The canonical SMILES for (4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is C=CCCC1CCC2CC(c3ccc(C(=O)Oc4ccc(C)cc4)cc3)CCC2C1.
What is the InChIKey of (4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?
The InChIKey is UGLOSQRBIJYAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O2/c1-3-4-5-21-8-9-26-19-25(15-14-24(26)18-21)22-10-12-23(13-11-22)28(29)30-27-16-6-20(2)7-17-27/h3,6-7,10-13,16-17,21,24-26H,1,4-5,8-9,14-15,18-19H2,2H3.
What are the key properties of (4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?
(4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate has a molecular weight of 402.58 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is sourced from PubChem (CID 139868258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).