4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoic acid

C19H25BO5 — CID 142704725

IUPAC4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1CB1OC2CC3CC(C3(C)C)C2(C)O1
InChIInChI=1S/C19H25BO5/c1-18(2)13-8-15(18)19(3)16(9-13)24-20(25-19)10-12-7-11(17(21)22)5-6-14(12)23-4/h5-7,13,15-16H,8-10H2,1-4H3,(H,21,22)
InChIKeyDJTNPTLXHRPYCV-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.20
Rot. Bonds4

About 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoic acid

4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoic acid (PubChem CID 142704725) has the molecular formula C19H25BO5 and a molecular weight of 344.22 g/mol. Its IUPAC name is 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoic acid
PubChem CID142704725
Molecular FormulaC19H25BO5
Molecular Weight344.22 g/mol
Exact Mass344.18
IUPAC Name4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1CB1OC2CC3CC(C3(C)C)C2(C)O1
InChIInChI=1S/C19H25BO5/c1-18(2)13-8-15(18)19(3)16(9-13)24-20(25-19)10-12-7-11(17(21)22)5-6-14(12)23-4/h5-7,13,15-16H,8-10H2,1-4H3,(H,21,22)
InChIKeyDJTNPTLXHRPYCV-UHFFFAOYSA-N
XLogP3.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoic acid with MolForge

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Related Compounds

propan-2-yl 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate
CID 67534798
methyl 4-methoxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate
CID 171373954
2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 91667190
3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride
CID 46736545
4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 20612674
4-methoxy-3-(oxan-4-ylmethoxymethyl)benzoic acid
CID 62387265
4-cyclopropyloxy-3-(hydroxymethyl)benzoic acid;ethane
CID 144796211
3-benzamido-3-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propanoic acid
CID 101129696
4-methoxy-3-(oxolan-2-ylmethoxymethyl)benzoic acid
CID 62023686
4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 62018782
4-methoxy-3-[(N-methylanilino)methyl]benzoic acid
CID 62016912
4-methoxy-3-[(4-methylpiperidin-1-yl)methyl]benzoic acid
CID 62019516

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoic acid?
The IUPAC name of 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoic acid (CID 142704725) is 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoic acid is COc1ccc(C(=O)O)cc1CB1OC2CC3CC(C3(C)C)C2(C)O1.
What is the InChIKey of 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoic acid?
The InChIKey is DJTNPTLXHRPYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BO5/c1-18(2)13-8-15(18)19(3)16(9-13)24-20(25-19)10-12-7-11(17(21)22)5-6-14(12)23-4/h5-7,13,15-16H,8-10H2,1-4H3,(H,21,22).
What are the key properties of 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoic acid?
4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoic acid has a molecular weight of 344.22 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoic acid is sourced from PubChem (CID 142704725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).