5-(2-cyclohexylethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid

C49H82O6 — CID 67601188

IUPAC5-(2-cyclohexylethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid
SMILESC=C(CC=C(C)C(=O)O)C(=O)OCCC1CCCCC1.O=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C33H58O2.C16H24O4/c34-33(35)32(30-26-20-14-8-3-9-15-21-27-30)31(28-22-16-10-4-1-5-11-17-23-28)29-24-18-12-6-2-7-13-19-25-29;1-12(15(17)18)8-9-13(2)16(19)20-11-10-14-6-4-3-5-7-14/h28-30H,1-27H2,(H,34,35);8,14H,2-7,9-11H2,1H3,(H,17,18)
InChIKeyGGTOHADGNYJPCA-UHFFFAOYSA-N
MW767.19 g/mol
LogP14.27
Rot. Bonds11

About 5-(2-cyclohexylethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid

5-(2-cyclohexylethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid (PubChem CID 67601188) has the molecular formula C49H82O6 and a molecular weight of 767.19 g/mol. Its IUPAC name is 5-(2-cyclohexylethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid.

Molecular Properties

Compound Name5-(2-cyclohexylethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid
PubChem CID67601188
Molecular FormulaC49H82O6
Molecular Weight767.19 g/mol
Exact Mass766.61
IUPAC Name5-(2-cyclohexylethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid
SMILESC=C(CC=C(C)C(=O)O)C(=O)OCCC1CCCCC1.O=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C33H58O2.C16H24O4/c34-33(35)32(30-26-20-14-8-3-9-15-21-27-30)31(28-22-16-10-4-1-5-11-17-23-28)29-24-18-12-6-2-7-13-19-25-29;1-12(15(17)18)8-9-13(2)16(19)20-11-10-14-6-4-3-5-7-14/h28-30H,1-27H2,(H,34,35);8,14H,2-7,9-11H2,1H3,(H,17,18)
InChIKeyGGTOHADGNYJPCA-UHFFFAOYSA-N
XLogP14.27
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.19
LogP ≤ 514.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohexylethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?
The IUPAC name of 5-(2-cyclohexylethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid (CID 67601188) is 5-(2-cyclohexylethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid.
What is the SMILES notation for 5-(2-cyclohexylethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?
The canonical SMILES for 5-(2-cyclohexylethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid is C=C(CC=C(C)C(=O)O)C(=O)OCCC1CCCCC1.O=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1.
What is the InChIKey of 5-(2-cyclohexylethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?
The InChIKey is GGTOHADGNYJPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O2.C16H24O4/c34-33(35)32(30-26-20-14-8-3-9-15-21-27-30)31(28-22-16-10-4-1-5-11-17-23-28)29-24-18-12-6-2-7-13-19-25-29;1-12(15(17)18)8-9-13(2)16(19)20-11-10-14-6-4-3-5-7-14/h28-30H,1-27H2,(H,34,35);8,14H,2-7,9-11H2,1H3,(H,17,18).
What are the key properties of 5-(2-cyclohexylethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?
5-(2-cyclohexylethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid has a molecular weight of 767.19 g/mol, XLogP of 14.27, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclohexylethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid is sourced from PubChem (CID 67601188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).