5-cyclohexyloxycarbonyl-2-methylhexa-2,5-dienoic acid;2-hydroxyethyl 2-methylprop-2-enoate

C20H30O7 — CID 69061046

IUPAC5-cyclohexyloxycarbonyl-2-methylhexa-2,5-dienoic acid;2-hydroxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCO.C=C(CC=C(C)C(=O)O)C(=O)OC1CCCCC1
InChIInChI=1S/C14H20O4.C6H10O3/c1-10(13(15)16)8-9-11(2)14(17)18-12-6-4-3-5-7-12;1-5(2)6(8)9-4-3-7/h8,12H,2-7,9H2,1H3,(H,15,16);7H,1,3-4H2,2H3
InChIKeyXALGLWAYNVNYGJ-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.94
Rot. Bonds8

About 5-cyclohexyloxycarbonyl-2-methylhexa-2,5-dienoic acid;2-hydroxyethyl 2-methylprop-2-enoate

5-cyclohexyloxycarbonyl-2-methylhexa-2,5-dienoic acid;2-hydroxyethyl 2-methylprop-2-enoate (PubChem CID 69061046) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is 5-cyclohexyloxycarbonyl-2-methylhexa-2,5-dienoic acid;2-hydroxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name5-cyclohexyloxycarbonyl-2-methylhexa-2,5-dienoic acid;2-hydroxyethyl 2-methylprop-2-enoate
PubChem CID69061046
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name5-cyclohexyloxycarbonyl-2-methylhexa-2,5-dienoic acid;2-hydroxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCO.C=C(CC=C(C)C(=O)O)C(=O)OC1CCCCC1
InChIInChI=1S/C14H20O4.C6H10O3/c1-10(13(15)16)8-9-11(2)14(17)18-12-6-4-3-5-7-12;1-5(2)6(8)9-4-3-7/h8,12H,2-7,9H2,1H3,(H,15,16);7H,1,3-4H2,2H3
InChIKeyXALGLWAYNVNYGJ-UHFFFAOYSA-N
XLogP2.94
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-cyclohexyloxycarbonyl-2-methylhexa-2,5-dienoic acid;2-hydroxyethyl 2-methylprop-2-enoate?
The IUPAC name of 5-cyclohexyloxycarbonyl-2-methylhexa-2,5-dienoic acid;2-hydroxyethyl 2-methylprop-2-enoate (CID 69061046) is 5-cyclohexyloxycarbonyl-2-methylhexa-2,5-dienoic acid;2-hydroxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 5-cyclohexyloxycarbonyl-2-methylhexa-2,5-dienoic acid;2-hydroxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 5-cyclohexyloxycarbonyl-2-methylhexa-2,5-dienoic acid;2-hydroxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCO.C=C(CC=C(C)C(=O)O)C(=O)OC1CCCCC1.
What is the InChIKey of 5-cyclohexyloxycarbonyl-2-methylhexa-2,5-dienoic acid;2-hydroxyethyl 2-methylprop-2-enoate?
The InChIKey is XALGLWAYNVNYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4.C6H10O3/c1-10(13(15)16)8-9-11(2)14(17)18-12-6-4-3-5-7-12;1-5(2)6(8)9-4-3-7/h8,12H,2-7,9H2,1H3,(H,15,16);7H,1,3-4H2,2H3.
What are the key properties of 5-cyclohexyloxycarbonyl-2-methylhexa-2,5-dienoic acid;2-hydroxyethyl 2-methylprop-2-enoate?
5-cyclohexyloxycarbonyl-2-methylhexa-2,5-dienoic acid;2-hydroxyethyl 2-methylprop-2-enoate has a molecular weight of 382.45 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyloxycarbonyl-2-methylhexa-2,5-dienoic acid;2-hydroxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 69061046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).