(3,3,5-trimethylcyclohexyl) 6-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate

C19H26O4 — CID 163664555

IUPAC(3,3,5-trimethylcyclohexyl) 6-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate
SMILESC=CC(=O)OC1CC=CC=C1C(=O)OC1CC(C)CC(C)(C)C1
InChIInChI=1S/C19H26O4/c1-5-17(20)23-16-9-7-6-8-15(16)18(21)22-14-10-13(2)11-19(3,4)12-14/h5-8,13-14,16H,1,9-12H2,2-4H3
InChIKeyIXGWOOYLLWOOIF-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.73
Rot. Bonds4

About (3,3,5-trimethylcyclohexyl) 6-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate

(3,3,5-trimethylcyclohexyl) 6-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate (PubChem CID 163664555) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 6-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 6-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate
PubChem CID163664555
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(3,3,5-trimethylcyclohexyl) 6-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate
SMILESC=CC(=O)OC1CC=CC=C1C(=O)OC1CC(C)CC(C)(C)C1
InChIInChI=1S/C19H26O4/c1-5-17(20)23-16-9-7-6-8-15(16)18(21)22-14-10-13(2)11-19(3,4)12-14/h5-8,13-14,16H,1,9-12H2,2-4H3
InChIKeyIXGWOOYLLWOOIF-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
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 (3,3,5-trimethylcyclohexyl) 6-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 6-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate (CID 163664555) is (3,3,5-trimethylcyclohexyl) 6-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 6-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 6-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate is C=CC(=O)OC1CC=CC=C1C(=O)OC1CC(C)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 6-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is IXGWOOYLLWOOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-5-17(20)23-16-9-7-6-8-15(16)18(21)22-14-10-13(2)11-19(3,4)12-14/h5-8,13-14,16H,1,9-12H2,2-4H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 6-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate?
(3,3,5-trimethylcyclohexyl) 6-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate has a molecular weight of 318.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 6-prop-2-enoyloxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 163664555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).