cyclohexyl 2-methylidenebutanoate;4-[4-[4-(2-methylpropyl)phenyl]buta-1,3-dienyl]phenol

C31H40O3 — CID 87997549

IUPACcyclohexyl 2-methylidenebutanoate;4-[4-[4-(2-methylpropyl)phenyl]buta-1,3-dienyl]phenol
SMILESC=C(CC)C(=O)OC1CCCCC1.CC(C)Cc1ccc(C=CC=Cc2ccc(O)cc2)cc1
InChIInChI=1S/C20H22O.C11H18O2/c1-16(2)15-19-9-7-17(8-10-19)5-3-4-6-18-11-13-20(21)14-12-18;1-3-9(2)11(12)13-10-7-5-4-6-8-10/h3-14,16,21H,15H2,1-2H3;10H,2-8H2,1H3
InChIKeyNWEGIYHPHNUEBN-UHFFFAOYSA-N
MW460.66 g/mol
LogP8.15
Rot. Bonds8

About cyclohexyl 2-methylidenebutanoate;4-[4-[4-(2-methylpropyl)phenyl]buta-1,3-dienyl]phenol

cyclohexyl 2-methylidenebutanoate;4-[4-[4-(2-methylpropyl)phenyl]buta-1,3-dienyl]phenol (PubChem CID 87997549) has the molecular formula C31H40O3 and a molecular weight of 460.66 g/mol. Its IUPAC name is cyclohexyl 2-methylidenebutanoate;4-[4-[4-(2-methylpropyl)phenyl]buta-1,3-dienyl]phenol.

Molecular Properties

Compound Namecyclohexyl 2-methylidenebutanoate;4-[4-[4-(2-methylpropyl)phenyl]buta-1,3-dienyl]phenol
PubChem CID87997549
Molecular FormulaC31H40O3
Molecular Weight460.66 g/mol
Exact Mass460.30
IUPAC Namecyclohexyl 2-methylidenebutanoate;4-[4-[4-(2-methylpropyl)phenyl]buta-1,3-dienyl]phenol
SMILESC=C(CC)C(=O)OC1CCCCC1.CC(C)Cc1ccc(C=CC=Cc2ccc(O)cc2)cc1
InChIInChI=1S/C20H22O.C11H18O2/c1-16(2)15-19-9-7-17(8-10-19)5-3-4-6-18-11-13-20(21)14-12-18;1-3-9(2)11(12)13-10-7-5-4-6-8-10/h3-14,16,21H,15H2,1-2H3;10H,2-8H2,1H3
InChIKeyNWEGIYHPHNUEBN-UHFFFAOYSA-N
XLogP8.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-methylidenebutanoate;4-[4-[4-(2-methylpropyl)phenyl]buta-1,3-dienyl]phenol?
The IUPAC name of cyclohexyl 2-methylidenebutanoate;4-[4-[4-(2-methylpropyl)phenyl]buta-1,3-dienyl]phenol (CID 87997549) is cyclohexyl 2-methylidenebutanoate;4-[4-[4-(2-methylpropyl)phenyl]buta-1,3-dienyl]phenol.
What is the SMILES notation for cyclohexyl 2-methylidenebutanoate;4-[4-[4-(2-methylpropyl)phenyl]buta-1,3-dienyl]phenol?
The canonical SMILES for cyclohexyl 2-methylidenebutanoate;4-[4-[4-(2-methylpropyl)phenyl]buta-1,3-dienyl]phenol is C=C(CC)C(=O)OC1CCCCC1.CC(C)Cc1ccc(C=CC=Cc2ccc(O)cc2)cc1.
What is the InChIKey of cyclohexyl 2-methylidenebutanoate;4-[4-[4-(2-methylpropyl)phenyl]buta-1,3-dienyl]phenol?
The InChIKey is NWEGIYHPHNUEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O.C11H18O2/c1-16(2)15-19-9-7-17(8-10-19)5-3-4-6-18-11-13-20(21)14-12-18;1-3-9(2)11(12)13-10-7-5-4-6-8-10/h3-14,16,21H,15H2,1-2H3;10H,2-8H2,1H3.
What are the key properties of cyclohexyl 2-methylidenebutanoate;4-[4-[4-(2-methylpropyl)phenyl]buta-1,3-dienyl]phenol?
cyclohexyl 2-methylidenebutanoate;4-[4-[4-(2-methylpropyl)phenyl]buta-1,3-dienyl]phenol has a molecular weight of 460.66 g/mol, XLogP of 8.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-methylidenebutanoate;4-[4-[4-(2-methylpropyl)phenyl]buta-1,3-dienyl]phenol is sourced from PubChem (CID 87997549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).