ethyl (E,3R,4S,6S)-4,6-diethyl-3,6-dihydroxyundec-7-enoate

C17H32O4 — CID 162977155

IUPACethyl (E,3R,4S,6S)-4,6-diethyl-3,6-dihydroxyundec-7-enoate
SMILESCCC/C=C/[C@](O)(CC)C[C@H](CC)[C@H](O)CC(=O)OCC
InChIInChI=1S/C17H32O4/c1-5-9-10-11-17(20,7-3)13-14(6-2)15(18)12-16(19)21-8-4/h10-11,14-15,18,20H,5-9,12-13H2,1-4H3/b11-10+/t14-,15+,17+/m0/s1
InChIKeyNINJMCFWJMRRIL-OQQLGGEVSA-N
MW300.44 g/mol
LogP3.21
Rot. Bonds11

About ethyl (E,3R,4S,6S)-4,6-diethyl-3,6-dihydroxyundec-7-enoate

ethyl (E,3R,4S,6S)-4,6-diethyl-3,6-dihydroxyundec-7-enoate (PubChem CID 162977155) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is ethyl (E,3R,4S,6S)-4,6-diethyl-3,6-dihydroxyundec-7-enoate.

Molecular Properties

Compound Nameethyl (E,3R,4S,6S)-4,6-diethyl-3,6-dihydroxyundec-7-enoate
PubChem CID162977155
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Nameethyl (E,3R,4S,6S)-4,6-diethyl-3,6-dihydroxyundec-7-enoate
SMILESCCC/C=C/[C@](O)(CC)C[C@H](CC)[C@H](O)CC(=O)OCC
InChIInChI=1S/C17H32O4/c1-5-9-10-11-17(20,7-3)13-14(6-2)15(18)12-16(19)21-8-4/h10-11,14-15,18,20H,5-9,12-13H2,1-4H3/b11-10+/t14-,15+,17+/m0/s1
InChIKeyNINJMCFWJMRRIL-OQQLGGEVSA-N
XLogP3.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,3R,4S,6S)-4,6-diethyl-3,6-dihydroxyundec-7-enoate?
The IUPAC name of ethyl (E,3R,4S,6S)-4,6-diethyl-3,6-dihydroxyundec-7-enoate (CID 162977155) is ethyl (E,3R,4S,6S)-4,6-diethyl-3,6-dihydroxyundec-7-enoate.
What is the SMILES notation for ethyl (E,3R,4S,6S)-4,6-diethyl-3,6-dihydroxyundec-7-enoate?
The canonical SMILES for ethyl (E,3R,4S,6S)-4,6-diethyl-3,6-dihydroxyundec-7-enoate is CCC/C=C/[C@](O)(CC)C[C@H](CC)[C@H](O)CC(=O)OCC.
What is the InChIKey of ethyl (E,3R,4S,6S)-4,6-diethyl-3,6-dihydroxyundec-7-enoate?
The InChIKey is NINJMCFWJMRRIL-OQQLGGEVSA-N. The full InChI is InChI=1S/C17H32O4/c1-5-9-10-11-17(20,7-3)13-14(6-2)15(18)12-16(19)21-8-4/h10-11,14-15,18,20H,5-9,12-13H2,1-4H3/b11-10+/t14-,15+,17+/m0/s1.
What are the key properties of ethyl (E,3R,4S,6S)-4,6-diethyl-3,6-dihydroxyundec-7-enoate?
ethyl (E,3R,4S,6S)-4,6-diethyl-3,6-dihydroxyundec-7-enoate has a molecular weight of 300.44 g/mol, XLogP of 3.21, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3R,4S,6S)-4,6-diethyl-3,6-dihydroxyundec-7-enoate is sourced from PubChem (CID 162977155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).