(Z)-4-(3-hydroxy-3H-inden-1-yl)-2-methylbut-2-enoic acid

C14H14O3 — CID 66744779

IUPAC(Z)-4-(3-hydroxy-3H-inden-1-yl)-2-methylbut-2-enoic acid
SMILESC/C(=C/CC1=CC(O)c2ccccc21)C(=O)O
InChIInChI=1S/C14H14O3/c1-9(14(16)17)6-7-10-8-13(15)12-5-3-2-4-11(10)12/h2-6,8,13,15H,7H2,1H3,(H,16,17)/b9-6-
InChIKeyDWHYPKUQDPMYKI-TWGQIWQCSA-N
MW230.26 g/mol
LogP2.54
Rot. Bonds3

About (Z)-4-(3-hydroxy-3H-inden-1-yl)-2-methylbut-2-enoic acid

(Z)-4-(3-hydroxy-3H-inden-1-yl)-2-methylbut-2-enoic acid (PubChem CID 66744779) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (Z)-4-(3-hydroxy-3H-inden-1-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-hydroxy-3H-inden-1-yl)-2-methylbut-2-enoic acid
PubChem CID66744779
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(Z)-4-(3-hydroxy-3H-inden-1-yl)-2-methylbut-2-enoic acid
SMILESC/C(=C/CC1=CC(O)c2ccccc21)C(=O)O
InChIInChI=1S/C14H14O3/c1-9(14(16)17)6-7-10-8-13(15)12-5-3-2-4-11(10)12/h2-6,8,13,15H,7H2,1H3,(H,16,17)/b9-6-
InChIKeyDWHYPKUQDPMYKI-TWGQIWQCSA-N
XLogP2.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-hydroxy-3H-inden-1-yl)-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(3-hydroxy-3H-inden-1-yl)-2-methylbut-2-enoic acid (CID 66744779) is (Z)-4-(3-hydroxy-3H-inden-1-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(3-hydroxy-3H-inden-1-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(3-hydroxy-3H-inden-1-yl)-2-methylbut-2-enoic acid is C/C(=C/CC1=CC(O)c2ccccc21)C(=O)O.
What is the InChIKey of (Z)-4-(3-hydroxy-3H-inden-1-yl)-2-methylbut-2-enoic acid?
The InChIKey is DWHYPKUQDPMYKI-TWGQIWQCSA-N. The full InChI is InChI=1S/C14H14O3/c1-9(14(16)17)6-7-10-8-13(15)12-5-3-2-4-11(10)12/h2-6,8,13,15H,7H2,1H3,(H,16,17)/b9-6-.
What are the key properties of (Z)-4-(3-hydroxy-3H-inden-1-yl)-2-methylbut-2-enoic acid?
(Z)-4-(3-hydroxy-3H-inden-1-yl)-2-methylbut-2-enoic acid has a molecular weight of 230.26 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-hydroxy-3H-inden-1-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 66744779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).