(Z,2R,3R,8S,9S)-2-ethyl-3-hydroxy-8-methoxy-9-methylundec-5-enoic acid

C15H28O4 — CID 91972273

IUPAC(Z,2R,3R,8S,9S)-2-ethyl-3-hydroxy-8-methoxy-9-methylundec-5-enoic acid
SMILESCCC(C(=O)O)[C@H](O)C/C=C\C[C@H](OC)[C@@H](C)CC
InChIInChI=1S/C15H28O4/c1-5-11(3)14(19-4)10-8-7-9-13(16)12(6-2)15(17)18/h7-8,11-14,16H,5-6,9-10H2,1-4H3,(H,17,18)/b8-7-/t11-,12?,13+,14-/m0/s1
InChIKeyXTAGNQVQARAMJH-MBZIBESKSA-N
MW272.38 g/mol
LogP2.86
Rot. Bonds10

About (Z,2R,3R,8S,9S)-2-ethyl-3-hydroxy-8-methoxy-9-methylundec-5-enoic acid

(Z,2R,3R,8S,9S)-2-ethyl-3-hydroxy-8-methoxy-9-methylundec-5-enoic acid (PubChem CID 91972273) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (Z,2R,3R,8S,9S)-2-ethyl-3-hydroxy-8-methoxy-9-methylundec-5-enoic acid.

Molecular Properties

Compound Name(Z,2R,3R,8S,9S)-2-ethyl-3-hydroxy-8-methoxy-9-methylundec-5-enoic acid
PubChem CID91972273
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(Z,2R,3R,8S,9S)-2-ethyl-3-hydroxy-8-methoxy-9-methylundec-5-enoic acid
SMILESCCC(C(=O)O)[C@H](O)C/C=C\C[C@H](OC)[C@@H](C)CC
InChIInChI=1S/C15H28O4/c1-5-11(3)14(19-4)10-8-7-9-13(16)12(6-2)15(17)18/h7-8,11-14,16H,5-6,9-10H2,1-4H3,(H,17,18)/b8-7-/t11-,12?,13+,14-/m0/s1
InChIKeyXTAGNQVQARAMJH-MBZIBESKSA-N
XLogP2.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (Z,2R,3R,8S,9S)-2-ethyl-3-hydroxy-8-methoxy-9-methylundec-5-enoic acid?
The IUPAC name of (Z,2R,3R,8S,9S)-2-ethyl-3-hydroxy-8-methoxy-9-methylundec-5-enoic acid (CID 91972273) is (Z,2R,3R,8S,9S)-2-ethyl-3-hydroxy-8-methoxy-9-methylundec-5-enoic acid.
What is the SMILES notation for (Z,2R,3R,8S,9S)-2-ethyl-3-hydroxy-8-methoxy-9-methylundec-5-enoic acid?
The canonical SMILES for (Z,2R,3R,8S,9S)-2-ethyl-3-hydroxy-8-methoxy-9-methylundec-5-enoic acid is CCC(C(=O)O)[C@H](O)C/C=C\C[C@H](OC)[C@@H](C)CC.
What is the InChIKey of (Z,2R,3R,8S,9S)-2-ethyl-3-hydroxy-8-methoxy-9-methylundec-5-enoic acid?
The InChIKey is XTAGNQVQARAMJH-MBZIBESKSA-N. The full InChI is InChI=1S/C15H28O4/c1-5-11(3)14(19-4)10-8-7-9-13(16)12(6-2)15(17)18/h7-8,11-14,16H,5-6,9-10H2,1-4H3,(H,17,18)/b8-7-/t11-,12?,13+,14-/m0/s1.
What are the key properties of (Z,2R,3R,8S,9S)-2-ethyl-3-hydroxy-8-methoxy-9-methylundec-5-enoic acid?
(Z,2R,3R,8S,9S)-2-ethyl-3-hydroxy-8-methoxy-9-methylundec-5-enoic acid has a molecular weight of 272.38 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R,3R,8S,9S)-2-ethyl-3-hydroxy-8-methoxy-9-methylundec-5-enoic acid is sourced from PubChem (CID 91972273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).