[(E,5R,8S)-5-hydroxy-3,4,7,7,8-pentamethyl-6-oxodec-3-en-2-yl] (3S)-2,3,5-trimethylhexanoate

C24H44O4 — CID 121297999

IUPAC[(E,5R,8S)-5-hydroxy-3,4,7,7,8-pentamethyl-6-oxodec-3-en-2-yl] (3S)-2,3,5-trimethylhexanoate
SMILESCC[C@H](C)C(C)(C)C(=O)[C@H](O)/C(C)=C(\C)C(C)OC(=O)C(C)[C@@H](C)CC(C)C
InChIInChI=1S/C24H44O4/c1-12-16(5)24(10,11)22(26)21(25)19(8)18(7)20(9)28-23(27)17(6)15(4)13-14(2)3/h14-17,20-21,25H,12-13H2,1-11H3/b19-18+/t15-,16-,17?,20?,21+/m0/s1
InChIKeyQMCPDENBPKTTAY-XBFRXTJQSA-N
MW396.61 g/mol
LogP5.58
Rot. Bonds11

About [(E,5R,8S)-5-hydroxy-3,4,7,7,8-pentamethyl-6-oxodec-3-en-2-yl] (3S)-2,3,5-trimethylhexanoate

[(E,5R,8S)-5-hydroxy-3,4,7,7,8-pentamethyl-6-oxodec-3-en-2-yl] (3S)-2,3,5-trimethylhexanoate (PubChem CID 121297999) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is [(E,5R,8S)-5-hydroxy-3,4,7,7,8-pentamethyl-6-oxodec-3-en-2-yl] (3S)-2,3,5-trimethylhexanoate.

Molecular Properties

Compound Name[(E,5R,8S)-5-hydroxy-3,4,7,7,8-pentamethyl-6-oxodec-3-en-2-yl] (3S)-2,3,5-trimethylhexanoate
PubChem CID121297999
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name[(E,5R,8S)-5-hydroxy-3,4,7,7,8-pentamethyl-6-oxodec-3-en-2-yl] (3S)-2,3,5-trimethylhexanoate
SMILESCC[C@H](C)C(C)(C)C(=O)[C@H](O)/C(C)=C(\C)C(C)OC(=O)C(C)[C@@H](C)CC(C)C
InChIInChI=1S/C24H44O4/c1-12-16(5)24(10,11)22(26)21(25)19(8)18(7)20(9)28-23(27)17(6)15(4)13-14(2)3/h14-17,20-21,25H,12-13H2,1-11H3/b19-18+/t15-,16-,17?,20?,21+/m0/s1
InChIKeyQMCPDENBPKTTAY-XBFRXTJQSA-N
XLogP5.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 55.58
H-Bond Donors ≤ 51
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 [(E,5R,8S)-5-hydroxy-3,4,7,7,8-pentamethyl-6-oxodec-3-en-2-yl] (3S)-2,3,5-trimethylhexanoate?
The IUPAC name of [(E,5R,8S)-5-hydroxy-3,4,7,7,8-pentamethyl-6-oxodec-3-en-2-yl] (3S)-2,3,5-trimethylhexanoate (CID 121297999) is [(E,5R,8S)-5-hydroxy-3,4,7,7,8-pentamethyl-6-oxodec-3-en-2-yl] (3S)-2,3,5-trimethylhexanoate.
What is the SMILES notation for [(E,5R,8S)-5-hydroxy-3,4,7,7,8-pentamethyl-6-oxodec-3-en-2-yl] (3S)-2,3,5-trimethylhexanoate?
The canonical SMILES for [(E,5R,8S)-5-hydroxy-3,4,7,7,8-pentamethyl-6-oxodec-3-en-2-yl] (3S)-2,3,5-trimethylhexanoate is CC[C@H](C)C(C)(C)C(=O)[C@H](O)/C(C)=C(\C)C(C)OC(=O)C(C)[C@@H](C)CC(C)C.
What is the InChIKey of [(E,5R,8S)-5-hydroxy-3,4,7,7,8-pentamethyl-6-oxodec-3-en-2-yl] (3S)-2,3,5-trimethylhexanoate?
The InChIKey is QMCPDENBPKTTAY-XBFRXTJQSA-N. The full InChI is InChI=1S/C24H44O4/c1-12-16(5)24(10,11)22(26)21(25)19(8)18(7)20(9)28-23(27)17(6)15(4)13-14(2)3/h14-17,20-21,25H,12-13H2,1-11H3/b19-18+/t15-,16-,17?,20?,21+/m0/s1.
What are the key properties of [(E,5R,8S)-5-hydroxy-3,4,7,7,8-pentamethyl-6-oxodec-3-en-2-yl] (3S)-2,3,5-trimethylhexanoate?
[(E,5R,8S)-5-hydroxy-3,4,7,7,8-pentamethyl-6-oxodec-3-en-2-yl] (3S)-2,3,5-trimethylhexanoate has a molecular weight of 396.61 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5R,8S)-5-hydroxy-3,4,7,7,8-pentamethyl-6-oxodec-3-en-2-yl] (3S)-2,3,5-trimethylhexanoate is sourced from PubChem (CID 121297999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).