(3S,7R)-3,7-dimethyl-8-[(Z)-3-methylnon-2-enoyl]oxyoctanoic acid

C20H36O4 — CID 162907127

IUPAC(3S,7R)-3,7-dimethyl-8-[(Z)-3-methylnon-2-enoyl]oxyoctanoic acid
SMILESCCCCCC/C(C)=C\C(=O)OC[C@H](C)CCC[C@H](C)CC(=O)O
InChIInChI=1S/C20H36O4/c1-5-6-7-8-10-17(3)14-20(23)24-15-18(4)12-9-11-16(2)13-19(21)22/h14,16,18H,5-13,15H2,1-4H3,(H,21,22)/b17-14-/t16-,18+/m0/s1
InChIKeyHPMCDJQPMNPVHR-MJLVVAAFSA-N
MW340.50 g/mol
LogP5.36
Rot. Bonds14

About (3S,7R)-3,7-dimethyl-8-[(Z)-3-methylnon-2-enoyl]oxyoctanoic acid

(3S,7R)-3,7-dimethyl-8-[(Z)-3-methylnon-2-enoyl]oxyoctanoic acid (PubChem CID 162907127) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is (3S,7R)-3,7-dimethyl-8-[(Z)-3-methylnon-2-enoyl]oxyoctanoic acid.

Molecular Properties

Compound Name(3S,7R)-3,7-dimethyl-8-[(Z)-3-methylnon-2-enoyl]oxyoctanoic acid
PubChem CID162907127
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name(3S,7R)-3,7-dimethyl-8-[(Z)-3-methylnon-2-enoyl]oxyoctanoic acid
SMILESCCCCCC/C(C)=C\C(=O)OC[C@H](C)CCC[C@H](C)CC(=O)O
InChIInChI=1S/C20H36O4/c1-5-6-7-8-10-17(3)14-20(23)24-15-18(4)12-9-11-16(2)13-19(21)22/h14,16,18H,5-13,15H2,1-4H3,(H,21,22)/b17-14-/t16-,18+/m0/s1
InChIKeyHPMCDJQPMNPVHR-MJLVVAAFSA-N
XLogP5.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,7R)-3,7-dimethyl-8-[(Z)-3-methylnon-2-enoyl]oxyoctanoic acid?
The IUPAC name of (3S,7R)-3,7-dimethyl-8-[(Z)-3-methylnon-2-enoyl]oxyoctanoic acid (CID 162907127) is (3S,7R)-3,7-dimethyl-8-[(Z)-3-methylnon-2-enoyl]oxyoctanoic acid.
What is the SMILES notation for (3S,7R)-3,7-dimethyl-8-[(Z)-3-methylnon-2-enoyl]oxyoctanoic acid?
The canonical SMILES for (3S,7R)-3,7-dimethyl-8-[(Z)-3-methylnon-2-enoyl]oxyoctanoic acid is CCCCCC/C(C)=C\C(=O)OC[C@H](C)CCC[C@H](C)CC(=O)O.
What is the InChIKey of (3S,7R)-3,7-dimethyl-8-[(Z)-3-methylnon-2-enoyl]oxyoctanoic acid?
The InChIKey is HPMCDJQPMNPVHR-MJLVVAAFSA-N. The full InChI is InChI=1S/C20H36O4/c1-5-6-7-8-10-17(3)14-20(23)24-15-18(4)12-9-11-16(2)13-19(21)22/h14,16,18H,5-13,15H2,1-4H3,(H,21,22)/b17-14-/t16-,18+/m0/s1.
What are the key properties of (3S,7R)-3,7-dimethyl-8-[(Z)-3-methylnon-2-enoyl]oxyoctanoic acid?
(3S,7R)-3,7-dimethyl-8-[(Z)-3-methylnon-2-enoyl]oxyoctanoic acid has a molecular weight of 340.50 g/mol, XLogP of 5.36, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-3,7-dimethyl-8-[(Z)-3-methylnon-2-enoyl]oxyoctanoic acid is sourced from PubChem (CID 162907127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).