(4E)-7-methyl-3-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4,6-trien-4-ol

C16H25BO3 — CID 153350614

IUPAC(4E)-7-methyl-3-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4,6-trien-4-ol
SMILESC=CC(=C)/C(O)=C(\C=C(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H25BO3/c1-9-12(4)14(18)13(10-11(2)3)17-19-15(5,6)16(7,8)20-17/h9-10,18H,1,4H2,2-3,5-8H3/b14-13-
InChIKeyIOARMRNORBFNIU-YPKPFQOOSA-N
MW276.19 g/mol
LogP4.14
Rot. Bonds4

About (4E)-7-methyl-3-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4,6-trien-4-ol

(4E)-7-methyl-3-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4,6-trien-4-ol (PubChem CID 153350614) has the molecular formula C16H25BO3 and a molecular weight of 276.19 g/mol. Its IUPAC name is (4E)-7-methyl-3-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4,6-trien-4-ol.

Molecular Properties

Compound Name(4E)-7-methyl-3-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4,6-trien-4-ol
PubChem CID153350614
Molecular FormulaC16H25BO3
Molecular Weight276.19 g/mol
Exact Mass276.19
IUPAC Name(4E)-7-methyl-3-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4,6-trien-4-ol
SMILESC=CC(=C)/C(O)=C(\C=C(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H25BO3/c1-9-12(4)14(18)13(10-11(2)3)17-19-15(5,6)16(7,8)20-17/h9-10,18H,1,4H2,2-3,5-8H3/b14-13-
InChIKeyIOARMRNORBFNIU-YPKPFQOOSA-N
XLogP4.14
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoic acid
CID 70944716
ethane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 144582849
(4Z)-2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-3-amine
CID 177171141
(2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine
CID 89033689
methyl-[(2Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-2,4-dien-2-yl]diazene
CID 144995014
4,4,5,5-tetramethyl-2-[(2Z,4E,6E)-5-(2-methylprop-1-enyl)-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-1,3,2-dioxaborolane
CID 145174321
4,4,5,5-tetramethyl-2-penta-1,3-dien-2-yl-1,3,2-dioxaborolane
CID 123806894
N-prop-2-enyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine;hydrochloride
CID 146155084
4,4,5,5-tetramethyl-2-[(1E)-3-methyl-1-(3-methylidenefuran-2-ylidene)but-2-enyl]-1,3,2-dioxaborolane
CID 153350223
2-(5-fluoro-2-methylhexa-3,5-dien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123849356
(4Z)-2,3,3,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-4,7-dien-2-amine
CID 177175036
4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,3,2-dioxaborolane
CID 11748396

Frequently Asked Questions

What is the IUPAC name of (4E)-7-methyl-3-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4,6-trien-4-ol?
The IUPAC name of (4E)-7-methyl-3-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4,6-trien-4-ol (CID 153350614) is (4E)-7-methyl-3-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4,6-trien-4-ol.
What is the SMILES notation for (4E)-7-methyl-3-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4,6-trien-4-ol?
The canonical SMILES for (4E)-7-methyl-3-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4,6-trien-4-ol is C=CC(=C)/C(O)=C(\C=C(C)C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (4E)-7-methyl-3-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4,6-trien-4-ol?
The InChIKey is IOARMRNORBFNIU-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H25BO3/c1-9-12(4)14(18)13(10-11(2)3)17-19-15(5,6)16(7,8)20-17/h9-10,18H,1,4H2,2-3,5-8H3/b14-13-.
What are the key properties of (4E)-7-methyl-3-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4,6-trien-4-ol?
(4E)-7-methyl-3-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4,6-trien-4-ol has a molecular weight of 276.19 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-7-methyl-3-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4,6-trien-4-ol is sourced from PubChem (CID 153350614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).