tert-butyl (3S,5S,6R,7S,8S)-5-hydroxy-3,4,4,6,7,8-hexamethylundec-10-enoate

C21H40O3 — CID 58795465

IUPACtert-butyl (3S,5S,6R,7S,8S)-5-hydroxy-3,4,4,6,7,8-hexamethylundec-10-enoate
SMILESC=CC[C@H](C)[C@H](C)[C@@H](C)[C@H](O)C(C)(C)[C@@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C21H40O3/c1-11-12-14(2)16(4)17(5)19(23)21(9,10)15(3)13-18(22)24-20(6,7)8/h11,14-17,19,23H,1,12-13H2,2-10H3/t14-,15-,16-,17+,19-/m0/s1
InChIKeyKNRMCYXSQKLSJR-CWLGOENISA-N
MW340.55 g/mol
LogP5.23
Rot. Bonds9

About tert-butyl (3S,5S,6R,7S,8S)-5-hydroxy-3,4,4,6,7,8-hexamethylundec-10-enoate

tert-butyl (3S,5S,6R,7S,8S)-5-hydroxy-3,4,4,6,7,8-hexamethylundec-10-enoate (PubChem CID 58795465) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is tert-butyl (3S,5S,6R,7S,8S)-5-hydroxy-3,4,4,6,7,8-hexamethylundec-10-enoate.

Molecular Properties

Compound Nametert-butyl (3S,5S,6R,7S,8S)-5-hydroxy-3,4,4,6,7,8-hexamethylundec-10-enoate
PubChem CID58795465
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Nametert-butyl (3S,5S,6R,7S,8S)-5-hydroxy-3,4,4,6,7,8-hexamethylundec-10-enoate
SMILESC=CC[C@H](C)[C@H](C)[C@@H](C)[C@H](O)C(C)(C)[C@@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C21H40O3/c1-11-12-14(2)16(4)17(5)19(23)21(9,10)15(3)13-18(22)24-20(6,7)8/h11,14-17,19,23H,1,12-13H2,2-10H3/t14-,15-,16-,17+,19-/m0/s1
InChIKeyKNRMCYXSQKLSJR-CWLGOENISA-N
XLogP5.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,5S,6R,7S,8S)-5-hydroxy-3,4,4,6,7,8-hexamethylundec-10-enoate with MolForge

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Related Compounds

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tert-butyl (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate
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Ethyl 5-hydroxy-2,2-dimethyloct-7-enoate
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dimethyl 2-[(2S,3R)-2-ethenyl-3-hydroxyundecyl]propanedioate
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ethyl (6R)-5-hydroxy-2,2,6-trimethyloct-7-enoate
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ethyl (6S)-5-hydroxy-2,2,6-trimethyloct-7-enoate
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CID 145865230
ethyl (4R)-4-(1-hydroxycyclohexyl)hex-5-enoate
CID 162403349
propan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate
CID 162403588
4-(2-Hydroxytridecyl)-3-prop-2-enyloxetan-2-one
CID 19794692
4-(1-Ethoxyethenyl)-3,3,5,5-tetramethyldec-9-enoic acid
CID 22395738
Methyl 5-hydroxy-5-[6-(13-hydroxytrideca-1,3-dienyl)cyclohex-3-en-1-yl]pentanoate
CID 53707583

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S,6R,7S,8S)-5-hydroxy-3,4,4,6,7,8-hexamethylundec-10-enoate?
The IUPAC name of tert-butyl (3S,5S,6R,7S,8S)-5-hydroxy-3,4,4,6,7,8-hexamethylundec-10-enoate (CID 58795465) is tert-butyl (3S,5S,6R,7S,8S)-5-hydroxy-3,4,4,6,7,8-hexamethylundec-10-enoate.
What is the SMILES notation for tert-butyl (3S,5S,6R,7S,8S)-5-hydroxy-3,4,4,6,7,8-hexamethylundec-10-enoate?
The canonical SMILES for tert-butyl (3S,5S,6R,7S,8S)-5-hydroxy-3,4,4,6,7,8-hexamethylundec-10-enoate is C=CC[C@H](C)[C@H](C)[C@@H](C)[C@H](O)C(C)(C)[C@@H](C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,5S,6R,7S,8S)-5-hydroxy-3,4,4,6,7,8-hexamethylundec-10-enoate?
The InChIKey is KNRMCYXSQKLSJR-CWLGOENISA-N. The full InChI is InChI=1S/C21H40O3/c1-11-12-14(2)16(4)17(5)19(23)21(9,10)15(3)13-18(22)24-20(6,7)8/h11,14-17,19,23H,1,12-13H2,2-10H3/t14-,15-,16-,17+,19-/m0/s1.
What are the key properties of tert-butyl (3S,5S,6R,7S,8S)-5-hydroxy-3,4,4,6,7,8-hexamethylundec-10-enoate?
tert-butyl (3S,5S,6R,7S,8S)-5-hydroxy-3,4,4,6,7,8-hexamethylundec-10-enoate has a molecular weight of 340.55 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S,6R,7S,8S)-5-hydroxy-3,4,4,6,7,8-hexamethylundec-10-enoate is sourced from PubChem (CID 58795465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).