ethyl 7-[(1S,6R)-6-(hydroxymethyl)cyclohex-3-en-1-yl]hept-5-enoate

C16H26O3 — CID 54002300

IUPACethyl 7-[(1S,6R)-6-(hydroxymethyl)cyclohex-3-en-1-yl]hept-5-enoate
SMILESCCOC(=O)CCCC=CC[C@H]1CC=CC[C@H]1CO
InChIInChI=1S/C16H26O3/c1-2-19-16(18)12-6-4-3-5-9-14-10-7-8-11-15(14)13-17/h3,5,7-8,14-15,17H,2,4,6,9-13H2,1H3/t14-,15-/m0/s1
InChIKeyKMLKQJNLFJICTJ-GJZGRUSLSA-N
MW266.38 g/mol
LogP3.24
Rot. Bonds8

About ethyl 7-[(1S,6R)-6-(hydroxymethyl)cyclohex-3-en-1-yl]hept-5-enoate

ethyl 7-[(1S,6R)-6-(hydroxymethyl)cyclohex-3-en-1-yl]hept-5-enoate (PubChem CID 54002300) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl 7-[(1S,6R)-6-(hydroxymethyl)cyclohex-3-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Nameethyl 7-[(1S,6R)-6-(hydroxymethyl)cyclohex-3-en-1-yl]hept-5-enoate
PubChem CID54002300
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl 7-[(1S,6R)-6-(hydroxymethyl)cyclohex-3-en-1-yl]hept-5-enoate
SMILESCCOC(=O)CCCC=CC[C@H]1CC=CC[C@H]1CO
InChIInChI=1S/C16H26O3/c1-2-19-16(18)12-6-4-3-5-9-14-10-7-8-11-15(14)13-17/h3,5,7-8,14-15,17H,2,4,6,9-13H2,1H3/t14-,15-/m0/s1
InChIKeyKMLKQJNLFJICTJ-GJZGRUSLSA-N
XLogP3.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1S,6R)-6-(hydroxymethyl)cyclohex-3-en-1-yl]hept-5-enoate?
The IUPAC name of ethyl 7-[(1S,6R)-6-(hydroxymethyl)cyclohex-3-en-1-yl]hept-5-enoate (CID 54002300) is ethyl 7-[(1S,6R)-6-(hydroxymethyl)cyclohex-3-en-1-yl]hept-5-enoate.
What is the SMILES notation for ethyl 7-[(1S,6R)-6-(hydroxymethyl)cyclohex-3-en-1-yl]hept-5-enoate?
The canonical SMILES for ethyl 7-[(1S,6R)-6-(hydroxymethyl)cyclohex-3-en-1-yl]hept-5-enoate is CCOC(=O)CCCC=CC[C@H]1CC=CC[C@H]1CO.
What is the InChIKey of ethyl 7-[(1S,6R)-6-(hydroxymethyl)cyclohex-3-en-1-yl]hept-5-enoate?
The InChIKey is KMLKQJNLFJICTJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H26O3/c1-2-19-16(18)12-6-4-3-5-9-14-10-7-8-11-15(14)13-17/h3,5,7-8,14-15,17H,2,4,6,9-13H2,1H3/t14-,15-/m0/s1.
What are the key properties of ethyl 7-[(1S,6R)-6-(hydroxymethyl)cyclohex-3-en-1-yl]hept-5-enoate?
ethyl 7-[(1S,6R)-6-(hydroxymethyl)cyclohex-3-en-1-yl]hept-5-enoate has a molecular weight of 266.38 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1S,6R)-6-(hydroxymethyl)cyclohex-3-en-1-yl]hept-5-enoate is sourced from PubChem (CID 54002300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).