hexan-3-yl cyclohexa-1,5-diene-1-carboxylate

C13H20O2 — CID 155028225

IUPAChexan-3-yl cyclohexa-1,5-diene-1-carboxylate
SMILESCCCC(CC)OC(=O)C1=CCCC=C1
InChIInChI=1S/C13H20O2/c1-3-8-12(4-2)15-13(14)11-9-6-5-7-10-11/h6,9-10,12H,3-5,7-8H2,1-2H3
InChIKeyLTYLWILYYMEEFF-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.38
Rot. Bonds5

About hexan-3-yl cyclohexa-1,5-diene-1-carboxylate

hexan-3-yl cyclohexa-1,5-diene-1-carboxylate (PubChem CID 155028225) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is hexan-3-yl cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namehexan-3-yl cyclohexa-1,5-diene-1-carboxylate
PubChem CID155028225
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Namehexan-3-yl cyclohexa-1,5-diene-1-carboxylate
SMILESCCCC(CC)OC(=O)C1=CCCC=C1
InChIInChI=1S/C13H20O2/c1-3-8-12(4-2)15-13(14)11-9-6-5-7-10-11/h6,9-10,12H,3-5,7-8H2,1-2H3
InChIKeyLTYLWILYYMEEFF-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of hexan-3-yl cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of hexan-3-yl cyclohexa-1,5-diene-1-carboxylate (CID 155028225) is hexan-3-yl cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for hexan-3-yl cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for hexan-3-yl cyclohexa-1,5-diene-1-carboxylate is CCCC(CC)OC(=O)C1=CCCC=C1.
What is the InChIKey of hexan-3-yl cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is LTYLWILYYMEEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-8-12(4-2)15-13(14)11-9-6-5-7-10-11/h6,9-10,12H,3-5,7-8H2,1-2H3.
What are the key properties of hexan-3-yl cyclohexa-1,5-diene-1-carboxylate?
hexan-3-yl cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 208.30 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 155028225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).