cyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate

C27H44O4 — CID 21461607

IUPACcyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCC1CCC(CCC2CCC(C(=O)OC3CCCCC3)CC2)CC1
InChIInChI=1S/C27H44O4/c1-2-26(28)30-20-6-7-21-10-12-22(13-11-21)14-15-23-16-18-24(19-17-23)27(29)31-25-8-4-3-5-9-25/h2,21-25H,1,3-20H2
InChIKeyLEGSRIGCCRNURM-UHFFFAOYSA-N
MW432.65 g/mol
LogP6.76
Rot. Bonds10

About cyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate

cyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate (PubChem CID 21461607) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is cyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
PubChem CID21461607
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Namecyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCC1CCC(CCC2CCC(C(=O)OC3CCCCC3)CC2)CC1
InChIInChI=1S/C27H44O4/c1-2-26(28)30-20-6-7-21-10-12-22(13-11-21)14-15-23-16-18-24(19-17-23)27(29)31-25-8-4-3-5-9-25/h2,21-25H,1,3-20H2
InChIKeyLEGSRIGCCRNURM-UHFFFAOYSA-N
XLogP6.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 cyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate?
The IUPAC name of cyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate (CID 21461607) is cyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate?
The canonical SMILES for cyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate is C=CC(=O)OCCCC1CCC(CCC2CCC(C(=O)OC3CCCCC3)CC2)CC1.
What is the InChIKey of cyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate?
The InChIKey is LEGSRIGCCRNURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4/c1-2-26(28)30-20-6-7-21-10-12-22(13-11-21)14-15-23-16-18-24(19-17-23)27(29)31-25-8-4-3-5-9-25/h2,21-25H,1,3-20H2.
What are the key properties of cyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate?
cyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate has a molecular weight of 432.65 g/mol, XLogP of 6.76, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 21461607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).