cyclohexyl 3-cyclohexyl-3-prop-2-enylhex-5-enoate

C21H34O2 — CID 91474525

IUPACcyclohexyl 3-cyclohexyl-3-prop-2-enylhex-5-enoate
SMILESC=CCC(CC=C)(CC(=O)OC1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H34O2/c1-3-15-21(16-4-2,18-11-7-5-8-12-18)17-20(22)23-19-13-9-6-10-14-19/h3-4,18-19H,1-2,5-17H2
InChIKeyOEQBYRGYOMWTTL-UHFFFAOYSA-N
MW318.50 g/mol
LogP5.97
Rot. Bonds8

About cyclohexyl 3-cyclohexyl-3-prop-2-enylhex-5-enoate

cyclohexyl 3-cyclohexyl-3-prop-2-enylhex-5-enoate (PubChem CID 91474525) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is cyclohexyl 3-cyclohexyl-3-prop-2-enylhex-5-enoate.

Molecular Properties

Compound Namecyclohexyl 3-cyclohexyl-3-prop-2-enylhex-5-enoate
PubChem CID91474525
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Namecyclohexyl 3-cyclohexyl-3-prop-2-enylhex-5-enoate
SMILESC=CCC(CC=C)(CC(=O)OC1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H34O2/c1-3-15-21(16-4-2,18-11-7-5-8-12-18)17-20(22)23-19-13-9-6-10-14-19/h3-4,18-19H,1-2,5-17H2
InChIKeyOEQBYRGYOMWTTL-UHFFFAOYSA-N
XLogP5.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 13272703
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CID 15593941
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CID 164746321
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CID 59092825
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CID 58586410
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cyclohexyl propanoate;dihydrochloride
CID 172803130

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-cyclohexyl-3-prop-2-enylhex-5-enoate?
The IUPAC name of cyclohexyl 3-cyclohexyl-3-prop-2-enylhex-5-enoate (CID 91474525) is cyclohexyl 3-cyclohexyl-3-prop-2-enylhex-5-enoate.
What is the SMILES notation for cyclohexyl 3-cyclohexyl-3-prop-2-enylhex-5-enoate?
The canonical SMILES for cyclohexyl 3-cyclohexyl-3-prop-2-enylhex-5-enoate is C=CCC(CC=C)(CC(=O)OC1CCCCC1)C1CCCCC1.
What is the InChIKey of cyclohexyl 3-cyclohexyl-3-prop-2-enylhex-5-enoate?
The InChIKey is OEQBYRGYOMWTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-3-15-21(16-4-2,18-11-7-5-8-12-18)17-20(22)23-19-13-9-6-10-14-19/h3-4,18-19H,1-2,5-17H2.
What are the key properties of cyclohexyl 3-cyclohexyl-3-prop-2-enylhex-5-enoate?
cyclohexyl 3-cyclohexyl-3-prop-2-enylhex-5-enoate has a molecular weight of 318.50 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-cyclohexyl-3-prop-2-enylhex-5-enoate is sourced from PubChem (CID 91474525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).