4-hept-6-enyl-2,3-dihydrochromene-4-carboxylic acid

C17H22O3 — CID 107010601

IUPAC4-hept-6-enyl-2,3-dihydrochromene-4-carboxylic acid
SMILESC=CCCCCCC1(C(=O)O)CCOc2ccccc21
InChIInChI=1S/C17H22O3/c1-2-3-4-5-8-11-17(16(18)19)12-13-20-15-10-7-6-9-14(15)17/h2,6-7,9-10H,1,3-5,8,11-13H2,(H,18,19)
InChIKeyCLRXQSZBYXYNHT-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.93
Rot. Bonds7

About 4-hept-6-enyl-2,3-dihydrochromene-4-carboxylic acid

4-hept-6-enyl-2,3-dihydrochromene-4-carboxylic acid (PubChem CID 107010601) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-hept-6-enyl-2,3-dihydrochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-hept-6-enyl-2,3-dihydrochromene-4-carboxylic acid
PubChem CID107010601
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name4-hept-6-enyl-2,3-dihydrochromene-4-carboxylic acid
SMILESC=CCCCCCC1(C(=O)O)CCOc2ccccc21
InChIInChI=1S/C17H22O3/c1-2-3-4-5-8-11-17(16(18)19)12-13-20-15-10-7-6-9-14(15)17/h2,6-7,9-10H,1,3-5,8,11-13H2,(H,18,19)
InChIKeyCLRXQSZBYXYNHT-UHFFFAOYSA-N
XLogP3.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylbutyl)-2,3-dihydrochromene-4-carboxylic acid
CID 65408891
4-(2-morpholin-4-ylethyl)-2,3-dihydrochromene-4-carboxylic acid
CID 79423243
4-(2-hydroxybutyl)-2,3-dihydrochromene-4-carboxylic acid
CID 79429529
4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid
CID 65406590
4-[(3-fluorophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid
CID 65409083
4-(2-hydroxy-3-methoxypropyl)-2,3-dihydrochromene-4-carboxylic acid
CID 79428487
4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid
CID 65408707
(4R)-4-(dimethylamino)-2,3-dihydrochromene-4-carboxylic acid
CID 51887898
2-[(4S)-4-hydroxy-2,3-dihydrochromen-4-yl]acetic acid
CID 94425211
4-propan-2-yl-2,3-dihydrochromene-4-carboxylic acid
CID 79428676
1-heptyl-2,3-dihydroindene-1-carboxylic acid
CID 65406431
4-(2-hydroxyethyl)-2,3-dihydrochromene-4-carbaldehyde
CID 131187353

Frequently Asked Questions

What is the IUPAC name of 4-hept-6-enyl-2,3-dihydrochromene-4-carboxylic acid?
The IUPAC name of 4-hept-6-enyl-2,3-dihydrochromene-4-carboxylic acid (CID 107010601) is 4-hept-6-enyl-2,3-dihydrochromene-4-carboxylic acid.
What is the SMILES notation for 4-hept-6-enyl-2,3-dihydrochromene-4-carboxylic acid?
The canonical SMILES for 4-hept-6-enyl-2,3-dihydrochromene-4-carboxylic acid is C=CCCCCCC1(C(=O)O)CCOc2ccccc21.
What is the InChIKey of 4-hept-6-enyl-2,3-dihydrochromene-4-carboxylic acid?
The InChIKey is CLRXQSZBYXYNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-2-3-4-5-8-11-17(16(18)19)12-13-20-15-10-7-6-9-14(15)17/h2,6-7,9-10H,1,3-5,8,11-13H2,(H,18,19).
What are the key properties of 4-hept-6-enyl-2,3-dihydrochromene-4-carboxylic acid?
4-hept-6-enyl-2,3-dihydrochromene-4-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hept-6-enyl-2,3-dihydrochromene-4-carboxylic acid is sourced from PubChem (CID 107010601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).