4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid

C17H26O6 — CID 121346810

IUPAC4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESC=CC(=O)OCCCCCCOC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C17H26O6/c1-2-15(18)22-11-5-3-4-6-12-23-17(21)14-9-7-13(8-10-14)16(19)20/h2,13-14H,1,3-12H2,(H,19,20)
InChIKeyQDXVKMPNHMYUCC-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.71
Rot. Bonds10

About 4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid

4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 121346810) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is 4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID121346810
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESC=CC(=O)OCCCCCCOC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C17H26O6/c1-2-15(18)22-11-5-3-4-6-12-23-17(21)14-9-7-13(8-10-14)16(19)20/h2,13-14H,1,3-12H2,(H,19,20)
InChIKeyQDXVKMPNHMYUCC-UHFFFAOYSA-N
XLogP2.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.71
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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Related Compounds

4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid
CID 146495974
ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate
CID 149289083
4-[4-[5-(2-oxobut-3-enoxy)pentoxycarbonyl]cyclohexyl]cyclohexane-1-carboxylic acid
CID 155329080
4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 146262477
4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 89016433
6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
CID 126578276
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
1-O-(4-prop-2-enoyloxybutyl) 4-O-[2,3,5,6-tetramethyl-4-[4-[2,3,5,6-tetramethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 140912176
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232

Frequently Asked Questions

What is the IUPAC name of 4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid (CID 121346810) is 4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid is C=CC(=O)OCCCCCCOC(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is QDXVKMPNHMYUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6/c1-2-15(18)22-11-5-3-4-6-12-23-17(21)14-9-7-13(8-10-14)16(19)20/h2,13-14H,1,3-12H2,(H,19,20).
What are the key properties of 4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid?
4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 326.39 g/mol, XLogP of 2.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 121346810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).