methyl (3R,5S,6S,7S)-6-hydroxy-3,5,7-trimethylnon-8-enoate

C13H24O3 — CID 134988267

IUPACmethyl (3R,5S,6S,7S)-6-hydroxy-3,5,7-trimethylnon-8-enoate
SMILESC=C[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CC(=O)OC
InChIInChI=1S/C13H24O3/c1-6-10(3)13(15)11(4)7-9(2)8-12(14)16-5/h6,9-11,13,15H,1,7-8H2,2-5H3/t9-,10+,11+,13-/m1/s1
InChIKeyGPKPRASTKSFBRW-MPPDQPJWSA-N
MW228.33 g/mol
LogP2.39
Rot. Bonds7

About methyl (3R,5S,6S,7S)-6-hydroxy-3,5,7-trimethylnon-8-enoate

methyl (3R,5S,6S,7S)-6-hydroxy-3,5,7-trimethylnon-8-enoate (PubChem CID 134988267) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is methyl (3R,5S,6S,7S)-6-hydroxy-3,5,7-trimethylnon-8-enoate.

Molecular Properties

Compound Namemethyl (3R,5S,6S,7S)-6-hydroxy-3,5,7-trimethylnon-8-enoate
PubChem CID134988267
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namemethyl (3R,5S,6S,7S)-6-hydroxy-3,5,7-trimethylnon-8-enoate
SMILESC=C[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CC(=O)OC
InChIInChI=1S/C13H24O3/c1-6-10(3)13(15)11(4)7-9(2)8-12(14)16-5/h6,9-11,13,15H,1,7-8H2,2-5H3/t9-,10+,11+,13-/m1/s1
InChIKeyGPKPRASTKSFBRW-MPPDQPJWSA-N
XLogP2.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Octyldodecyl Ricinoleate
CID 87962722
Lepidiumterpenyl ester
CID 11794320
2-(Prop-2-en-1-yl)heptanoicacid
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(3R,6R)-6-hydroxy-3-isopropenylheptanoate
CID 25201562
(3S,6R)-6-hydroxy-3-isopropenylheptanoate
CID 25245389
6-Hydroxy-3-isopropenylheptanoic acid
CID 4488499
6-Hydroxy-3-isopropenylheptanoate
CID 4488498
(4R,5R)-4-ethenyl-5-nonyloxolan-2-one
CID 102462794
(4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid
CID 162863126
3-Ethenyloctanoic acid
CID 17821102
2,5-Diallylhexanedioic acid
CID 236066
2-Allylundecanoic acid
CID 458098

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S,6S,7S)-6-hydroxy-3,5,7-trimethylnon-8-enoate?
The IUPAC name of methyl (3R,5S,6S,7S)-6-hydroxy-3,5,7-trimethylnon-8-enoate (CID 134988267) is methyl (3R,5S,6S,7S)-6-hydroxy-3,5,7-trimethylnon-8-enoate.
What is the SMILES notation for methyl (3R,5S,6S,7S)-6-hydroxy-3,5,7-trimethylnon-8-enoate?
The canonical SMILES for methyl (3R,5S,6S,7S)-6-hydroxy-3,5,7-trimethylnon-8-enoate is C=C[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CC(=O)OC.
What is the InChIKey of methyl (3R,5S,6S,7S)-6-hydroxy-3,5,7-trimethylnon-8-enoate?
The InChIKey is GPKPRASTKSFBRW-MPPDQPJWSA-N. The full InChI is InChI=1S/C13H24O3/c1-6-10(3)13(15)11(4)7-9(2)8-12(14)16-5/h6,9-11,13,15H,1,7-8H2,2-5H3/t9-,10+,11+,13-/m1/s1.
What are the key properties of methyl (3R,5S,6S,7S)-6-hydroxy-3,5,7-trimethylnon-8-enoate?
methyl (3R,5S,6S,7S)-6-hydroxy-3,5,7-trimethylnon-8-enoate has a molecular weight of 228.33 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S,6S,7S)-6-hydroxy-3,5,7-trimethylnon-8-enoate is sourced from PubChem (CID 134988267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).