(4-methylcyclohexyl) 4-methylcyclohexa-1,3-diene-1-carboxylate

C15H22O2 — CID 163725356

IUPAC(4-methylcyclohexyl) 4-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCC1=CC=C(C(=O)OC2CCC(C)CC2)CC1
InChIInChI=1S/C15H22O2/c1-11-3-7-13(8-4-11)15(16)17-14-9-5-12(2)6-10-14/h3,7,12,14H,4-6,8-10H2,1-2H3
InChIKeyKVBLBELFGMHJDC-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.77
Rot. Bonds2

About (4-methylcyclohexyl) 4-methylcyclohexa-1,3-diene-1-carboxylate

(4-methylcyclohexyl) 4-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 163725356) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4-methylcyclohexyl) 4-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 4-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID163725356
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4-methylcyclohexyl) 4-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCC1=CC=C(C(=O)OC2CCC(C)CC2)CC1
InChIInChI=1S/C15H22O2/c1-11-3-7-13(8-4-11)15(16)17-14-9-5-12(2)6-10-14/h3,7,12,14H,4-6,8-10H2,1-2H3
InChIKeyKVBLBELFGMHJDC-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 4-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of (4-methylcyclohexyl) 4-methylcyclohexa-1,3-diene-1-carboxylate (CID 163725356) is (4-methylcyclohexyl) 4-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for (4-methylcyclohexyl) 4-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for (4-methylcyclohexyl) 4-methylcyclohexa-1,3-diene-1-carboxylate is CC1=CC=C(C(=O)OC2CCC(C)CC2)CC1.
What is the InChIKey of (4-methylcyclohexyl) 4-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is KVBLBELFGMHJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-11-3-7-13(8-4-11)15(16)17-14-9-5-12(2)6-10-14/h3,7,12,14H,4-6,8-10H2,1-2H3.
What are the key properties of (4-methylcyclohexyl) 4-methylcyclohexa-1,3-diene-1-carboxylate?
(4-methylcyclohexyl) 4-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 234.34 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 4-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 163725356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).