2-[(1R,6E)-1-cyclohexyl-6-ethylidenecyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H31BO2 — CID 138968672

IUPAC2-[(1R,6E)-1-cyclohexyl-6-ethylidenecyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC/C=C1\C=CC=C[C@@]1(B1OC(C)(C)C(C)(C)O1)C1CCCCC1
InChIInChI=1S/C20H31BO2/c1-6-16-12-10-11-15-20(16,17-13-8-7-9-14-17)21-22-18(2,3)19(4,5)23-21/h6,10-12,15,17H,7-9,13-14H2,1-5H3/b16-6+/t20-/m0/s1
InChIKeyIQFAVGZWZFVZNF-UOUFMIKHSA-N
MW314.28 g/mol
LogP5.47
Rot. Bonds2

About 2-[(1R,6E)-1-cyclohexyl-6-ethylidenecyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(1R,6E)-1-cyclohexyl-6-ethylidenecyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 138968672) has the molecular formula C20H31BO2 and a molecular weight of 314.28 g/mol. Its IUPAC name is 2-[(1R,6E)-1-cyclohexyl-6-ethylidenecyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1R,6E)-1-cyclohexyl-6-ethylidenecyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID138968672
Molecular FormulaC20H31BO2
Molecular Weight314.28 g/mol
Exact Mass314.24
IUPAC Name2-[(1R,6E)-1-cyclohexyl-6-ethylidenecyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC/C=C1\C=CC=C[C@@]1(B1OC(C)(C)C(C)(C)O1)C1CCCCC1
InChIInChI=1S/C20H31BO2/c1-6-16-12-10-11-15-20(16,17-13-8-7-9-14-17)21-22-18(2,3)19(4,5)23-21/h6,10-12,15,17H,7-9,13-14H2,1-5H3/b16-6+/t20-/m0/s1
InChIKeyIQFAVGZWZFVZNF-UOUFMIKHSA-N
XLogP5.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.28
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5,5-difluoro-1-methyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123658778
2-(8,8-difluoro-4-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164008442
2-[(E)-3-cyclohexylprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102346248
2-[(Z)-3-cyclohexylprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102493049
2-[(E)-3-cyclohexylbut-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102523471
2-[(E)-2-cyclohexylbut-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102523473
2-((1s,3s)-3-(Cyclohex-1-en-1-yl)-1-cyclohexylcyclobutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134821180
2-[(Z)-1-cyclohexylbut-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135053484
2-[(E)-1-cyclohexylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135086327
2-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138969780
2-[(2E,4E)-5-cyclohexylpenta-2,4-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139124851
4,4,5,5-tetramethyl-2-[(Z)-4-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]but-2-en-2-yl]-1,3,2-dioxaborolane
CID 146168144

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6E)-1-cyclohexyl-6-ethylidenecyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1R,6E)-1-cyclohexyl-6-ethylidenecyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 138968672) is 2-[(1R,6E)-1-cyclohexyl-6-ethylidenecyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1R,6E)-1-cyclohexyl-6-ethylidenecyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1R,6E)-1-cyclohexyl-6-ethylidenecyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C/C=C1\C=CC=C[C@@]1(B1OC(C)(C)C(C)(C)O1)C1CCCCC1.
What is the InChIKey of 2-[(1R,6E)-1-cyclohexyl-6-ethylidenecyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is IQFAVGZWZFVZNF-UOUFMIKHSA-N. The full InChI is InChI=1S/C20H31BO2/c1-6-16-12-10-11-15-20(16,17-13-8-7-9-14-17)21-22-18(2,3)19(4,5)23-21/h6,10-12,15,17H,7-9,13-14H2,1-5H3/b16-6+/t20-/m0/s1.
What are the key properties of 2-[(1R,6E)-1-cyclohexyl-6-ethylidenecyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(1R,6E)-1-cyclohexyl-6-ethylidenecyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 314.28 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6E)-1-cyclohexyl-6-ethylidenecyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 138968672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).