(Z)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]prop-2-enoic acid

C12H12O3 — CID 96893072

IUPAC(Z)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C\[C@H]1COc2ccccc2C1
InChIInChI=1S/C12H12O3/c13-12(14)6-5-9-7-10-3-1-2-4-11(10)15-8-9/h1-6,9H,7-8H2,(H,13,14)/b6-5-/t9-/m1/s1
InChIKeyVRORSHSQJGUNNU-SSJHQANKSA-N
MW204.23 g/mol
LogP1.88
Rot. Bonds2

About (Z)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]prop-2-enoic acid

(Z)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]prop-2-enoic acid (PubChem CID 96893072) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is (Z)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]prop-2-enoic acid
PubChem CID96893072
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name(Z)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C\[C@H]1COc2ccccc2C1
InChIInChI=1S/C12H12O3/c13-12(14)6-5-9-7-10-3-1-2-4-11(10)15-8-9/h1-6,9H,7-8H2,(H,13,14)/b6-5-/t9-/m1/s1
InChIKeyVRORSHSQJGUNNU-SSJHQANKSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
3-(2,2-dimethyl-3,4-dihydrochromen-3-yl)prop-2-enoic acid
CID 91527429
(3S)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51885464
2-(3,4-dihydro-2H-chromen-3-yl)acetic acid;hydrochloride
CID 142636452
N-[(3R)-3,4-dihydro-2H-chromen-3-yl]benzamide
CID 93499192
(2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 163392607
2-(3,4-dihydro-2H-chromen-3-yl)acetaldehyde
CID 142734505
2-[cyclopropyl(3,4-dihydro-2H-chromene-3-carbonyl)amino]propanoic acid
CID 119202619
2-(3,4-dihydro-2H-chromen-3-yl)-1,3-thiazole-5-carboxylic acid
CID 65408477
(3R)-N-benzyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9243365
10-(3,4-dihydro-2H-chromen-3-yl)decanoic acid
CID 150575494
1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124590872

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]prop-2-enoic acid (CID 96893072) is (Z)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]prop-2-enoic acid is O=C(O)/C=C\[C@H]1COc2ccccc2C1.
What is the InChIKey of (Z)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]prop-2-enoic acid?
The InChIKey is VRORSHSQJGUNNU-SSJHQANKSA-N. The full InChI is InChI=1S/C12H12O3/c13-12(14)6-5-9-7-10-3-1-2-4-11(10)15-8-9/h1-6,9H,7-8H2,(H,13,14)/b6-5-/t9-/m1/s1.
What are the key properties of (Z)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]prop-2-enoic acid?
(Z)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]prop-2-enoic acid has a molecular weight of 204.23 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 96893072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).