4-[8-(3-phenylprop-2-enoyloxy)octoxycarbonyl]cyclohexane-1-carboxylic acid

C25H34O6 — CID 121346814

IUPAC4-[8-(3-phenylprop-2-enoyloxy)octoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(C=Cc1ccccc1)OCCCCCCCCOC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C25H34O6/c26-23(17-12-20-10-6-5-7-11-20)30-18-8-3-1-2-4-9-19-31-25(29)22-15-13-21(14-16-22)24(27)28/h5-7,10-12,17,21-22H,1-4,8-9,13-16,18-19H2,(H,27,28)
InChIKeyNNLWPJYJBZSTLN-UHFFFAOYSA-N
MW430.54 g/mol
LogP5.02
Rot. Bonds13

About 4-[8-(3-phenylprop-2-enoyloxy)octoxycarbonyl]cyclohexane-1-carboxylic acid

4-[8-(3-phenylprop-2-enoyloxy)octoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 121346814) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is 4-[8-(3-phenylprop-2-enoyloxy)octoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-(3-phenylprop-2-enoyloxy)octoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID121346814
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name4-[8-(3-phenylprop-2-enoyloxy)octoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(C=Cc1ccccc1)OCCCCCCCCOC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C25H34O6/c26-23(17-12-20-10-6-5-7-11-20)30-18-8-3-1-2-4-9-19-31-25(29)22-15-13-21(14-16-22)24(27)28/h5-7,10-12,17,21-22H,1-4,8-9,13-16,18-19H2,(H,27,28)
InChIKeyNNLWPJYJBZSTLN-UHFFFAOYSA-N
XLogP5.02
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(3-phenylprop-2-enoyloxy)octoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[8-(3-phenylprop-2-enoyloxy)octoxycarbonyl]cyclohexane-1-carboxylic acid (CID 121346814) is 4-[8-(3-phenylprop-2-enoyloxy)octoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[8-(3-phenylprop-2-enoyloxy)octoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[8-(3-phenylprop-2-enoyloxy)octoxycarbonyl]cyclohexane-1-carboxylic acid is O=C(C=Cc1ccccc1)OCCCCCCCCOC(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[8-(3-phenylprop-2-enoyloxy)octoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is NNLWPJYJBZSTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O6/c26-23(17-12-20-10-6-5-7-11-20)30-18-8-3-1-2-4-9-19-31-25(29)22-15-13-21(14-16-22)24(27)28/h5-7,10-12,17,21-22H,1-4,8-9,13-16,18-19H2,(H,27,28).
What are the key properties of 4-[8-(3-phenylprop-2-enoyloxy)octoxycarbonyl]cyclohexane-1-carboxylic acid?
4-[8-(3-phenylprop-2-enoyloxy)octoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 430.54 g/mol, XLogP of 5.02, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(3-phenylprop-2-enoyloxy)octoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 121346814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).