tert-butyl (3-hexa-2,4-dien-3-yl-5-hydroxycyclohex-2-en-1-yl) carbonate

C17H26O4 — CID 123337353

IUPACtert-butyl (3-hexa-2,4-dien-3-yl-5-hydroxycyclohex-2-en-1-yl) carbonate
SMILESCC=CC(=CC)C1=CC(OC(=O)OC(C)(C)C)CC(O)C1
InChIInChI=1S/C17H26O4/c1-6-8-12(7-2)13-9-14(18)11-15(10-13)20-16(19)21-17(3,4)5/h6-8,10,14-15,18H,9,11H2,1-5H3
InChIKeyLSMOOEKYVPNDPP-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.91
Rot. Bonds3

About tert-butyl (3-hexa-2,4-dien-3-yl-5-hydroxycyclohex-2-en-1-yl) carbonate

tert-butyl (3-hexa-2,4-dien-3-yl-5-hydroxycyclohex-2-en-1-yl) carbonate (PubChem CID 123337353) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is tert-butyl (3-hexa-2,4-dien-3-yl-5-hydroxycyclohex-2-en-1-yl) carbonate.

Molecular Properties

Compound Nametert-butyl (3-hexa-2,4-dien-3-yl-5-hydroxycyclohex-2-en-1-yl) carbonate
PubChem CID123337353
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nametert-butyl (3-hexa-2,4-dien-3-yl-5-hydroxycyclohex-2-en-1-yl) carbonate
SMILESCC=CC(=CC)C1=CC(OC(=O)OC(C)(C)C)CC(O)C1
InChIInChI=1S/C17H26O4/c1-6-8-12(7-2)13-9-14(18)11-15(10-13)20-16(19)21-17(3,4)5/h6-8,10,14-15,18H,9,11H2,1-5H3
InChIKeyLSMOOEKYVPNDPP-UHFFFAOYSA-N
XLogP3.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-12-hydroxy-1-methoxycarbonyloxydodec-2-en-4-yl] methyl carbonate
CID 101616302
[(E,3R)-9-ethoxycarbonyloxy-3-hydroxy-5-methylidenenon-7-enyl] 2,2-dimethylpropanoate
CID 134943509
tert-butyl [(2E)-4-hydroxycyclooct-2-en-1-yl] carbonate
CID 118458845
tert-butyl [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] carbonate
CID 118458854
tert-butyl [(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate
CID 118458861
tert-butyl [(2E)-4-hydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate
CID 118458864
tert-butyl [(2E)-7-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate
CID 118458865
tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate
CID 118458896
tert-butyl [(2E)-6-hydroxycyclooct-2-en-1-yl] carbonate
CID 118458932
[(2E)-4-hydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] methyl carbonate
CID 118460742
[(2E)-7-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] methyl carbonate
CID 118460743
tert-butyl [(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate
CID 118547638

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3-hexa-2,4-dien-3-yl-5-hydroxycyclohex-2-en-1-yl) carbonate?
The IUPAC name of tert-butyl (3-hexa-2,4-dien-3-yl-5-hydroxycyclohex-2-en-1-yl) carbonate (CID 123337353) is tert-butyl (3-hexa-2,4-dien-3-yl-5-hydroxycyclohex-2-en-1-yl) carbonate.
What is the SMILES notation for tert-butyl (3-hexa-2,4-dien-3-yl-5-hydroxycyclohex-2-en-1-yl) carbonate?
The canonical SMILES for tert-butyl (3-hexa-2,4-dien-3-yl-5-hydroxycyclohex-2-en-1-yl) carbonate is CC=CC(=CC)C1=CC(OC(=O)OC(C)(C)C)CC(O)C1.
What is the InChIKey of tert-butyl (3-hexa-2,4-dien-3-yl-5-hydroxycyclohex-2-en-1-yl) carbonate?
The InChIKey is LSMOOEKYVPNDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-6-8-12(7-2)13-9-14(18)11-15(10-13)20-16(19)21-17(3,4)5/h6-8,10,14-15,18H,9,11H2,1-5H3.
What are the key properties of tert-butyl (3-hexa-2,4-dien-3-yl-5-hydroxycyclohex-2-en-1-yl) carbonate?
tert-butyl (3-hexa-2,4-dien-3-yl-5-hydroxycyclohex-2-en-1-yl) carbonate has a molecular weight of 294.39 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3-hexa-2,4-dien-3-yl-5-hydroxycyclohex-2-en-1-yl) carbonate is sourced from PubChem (CID 123337353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).