ethyl (Z,3R,6S)-3-butoxy-6-hydroxyundec-4-enoate

C17H32O4 — CID 53326521

IUPACethyl (Z,3R,6S)-3-butoxy-6-hydroxyundec-4-enoate
SMILESCCCCC[C@H](O)/C=C\[C@@H](CC(=O)OCC)OCCCC
InChIInChI=1S/C17H32O4/c1-4-7-9-10-15(18)11-12-16(21-13-8-5-2)14-17(19)20-6-3/h11-12,15-16,18H,4-10,13-14H2,1-3H3/b12-11-/t15-,16-/m0/s1
InChIKeyAQVZLFYCIWJDHI-KNBCMTEUSA-N
MW300.44 g/mol
LogP3.62
Rot. Bonds13

About ethyl (Z,3R,6S)-3-butoxy-6-hydroxyundec-4-enoate

ethyl (Z,3R,6S)-3-butoxy-6-hydroxyundec-4-enoate (PubChem CID 53326521) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is ethyl (Z,3R,6S)-3-butoxy-6-hydroxyundec-4-enoate.

Molecular Properties

Compound Nameethyl (Z,3R,6S)-3-butoxy-6-hydroxyundec-4-enoate
PubChem CID53326521
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Nameethyl (Z,3R,6S)-3-butoxy-6-hydroxyundec-4-enoate
SMILESCCCCC[C@H](O)/C=C\[C@@H](CC(=O)OCC)OCCCC
InChIInChI=1S/C17H32O4/c1-4-7-9-10-15(18)11-12-16(21-13-8-5-2)14-17(19)20-6-3/h11-12,15-16,18H,4-10,13-14H2,1-3H3/b12-11-/t15-,16-/m0/s1
InChIKeyAQVZLFYCIWJDHI-KNBCMTEUSA-N
XLogP3.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z,3R,6S)-3-butoxy-6-hydroxyundec-4-enoate?
The IUPAC name of ethyl (Z,3R,6S)-3-butoxy-6-hydroxyundec-4-enoate (CID 53326521) is ethyl (Z,3R,6S)-3-butoxy-6-hydroxyundec-4-enoate.
What is the SMILES notation for ethyl (Z,3R,6S)-3-butoxy-6-hydroxyundec-4-enoate?
The canonical SMILES for ethyl (Z,3R,6S)-3-butoxy-6-hydroxyundec-4-enoate is CCCCC[C@H](O)/C=C\[C@@H](CC(=O)OCC)OCCCC.
What is the InChIKey of ethyl (Z,3R,6S)-3-butoxy-6-hydroxyundec-4-enoate?
The InChIKey is AQVZLFYCIWJDHI-KNBCMTEUSA-N. The full InChI is InChI=1S/C17H32O4/c1-4-7-9-10-15(18)11-12-16(21-13-8-5-2)14-17(19)20-6-3/h11-12,15-16,18H,4-10,13-14H2,1-3H3/b12-11-/t15-,16-/m0/s1.
What are the key properties of ethyl (Z,3R,6S)-3-butoxy-6-hydroxyundec-4-enoate?
ethyl (Z,3R,6S)-3-butoxy-6-hydroxyundec-4-enoate has a molecular weight of 300.44 g/mol, XLogP of 3.62, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,3R,6S)-3-butoxy-6-hydroxyundec-4-enoate is sourced from PubChem (CID 53326521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).