tert-butyl (3S,5E,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyldeca-5,9-dienoate

C18H32O4 — CID 102459601

IUPACtert-butyl (3S,5E,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyldeca-5,9-dienoate
SMILESC=C[C@H](C)[C@H](O)/C(C)=C/C(C)(C)[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H32O4/c1-9-12(2)16(21)13(3)11-18(7,8)14(19)10-15(20)22-17(4,5)6/h9,11-12,14,16,19,21H,1,10H2,2-8H3/b13-11+/t12-,14-,16-/m0/s1
InChIKeySQNCVOLDOOOVCJ-LOGWNLOPSA-N
MW312.45 g/mol
LogP3.23
Rot. Bonds7

About tert-butyl (3S,5E,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyldeca-5,9-dienoate

tert-butyl (3S,5E,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyldeca-5,9-dienoate (PubChem CID 102459601) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl (3S,5E,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyldeca-5,9-dienoate.

Molecular Properties

Compound Nametert-butyl (3S,5E,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyldeca-5,9-dienoate
PubChem CID102459601
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Nametert-butyl (3S,5E,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyldeca-5,9-dienoate
SMILESC=C[C@H](C)[C@H](O)/C(C)=C/C(C)(C)[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H32O4/c1-9-12(2)16(21)13(3)11-18(7,8)14(19)10-15(20)22-17(4,5)6/h9,11-12,14,16,19,21H,1,10H2,2-8H3/b13-11+/t12-,14-,16-/m0/s1
InChIKeySQNCVOLDOOOVCJ-LOGWNLOPSA-N
XLogP3.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
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 tert-butyl (3S,5E,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyldeca-5,9-dienoate?
The IUPAC name of tert-butyl (3S,5E,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyldeca-5,9-dienoate (CID 102459601) is tert-butyl (3S,5E,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyldeca-5,9-dienoate.
What is the SMILES notation for tert-butyl (3S,5E,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyldeca-5,9-dienoate?
The canonical SMILES for tert-butyl (3S,5E,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyldeca-5,9-dienoate is C=C[C@H](C)[C@H](O)/C(C)=C/C(C)(C)[C@@H](O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,5E,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyldeca-5,9-dienoate?
The InChIKey is SQNCVOLDOOOVCJ-LOGWNLOPSA-N. The full InChI is InChI=1S/C18H32O4/c1-9-12(2)16(21)13(3)11-18(7,8)14(19)10-15(20)22-17(4,5)6/h9,11-12,14,16,19,21H,1,10H2,2-8H3/b13-11+/t12-,14-,16-/m0/s1.
What are the key properties of tert-butyl (3S,5E,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyldeca-5,9-dienoate?
tert-butyl (3S,5E,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyldeca-5,9-dienoate has a molecular weight of 312.45 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5E,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyldeca-5,9-dienoate is sourced from PubChem (CID 102459601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).