ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate

C24H34O4 — CID 163016024

IUPACethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate
SMILESCCCCCc1c2c(cc(O)c1C(=O)OCC)OC(C)(CCC=C(C)C)C=C2
InChIInChI=1S/C24H34O4/c1-6-8-9-12-19-18-13-15-24(5,14-10-11-17(3)4)28-21(18)16-20(25)22(19)23(26)27-7-2/h11,13,15-16,25H,6-10,12,14H2,1-5H3
InChIKeyYGAIMMZUHKEBLV-UHFFFAOYSA-N
MW386.53 g/mol
LogP6.21
Rot. Bonds9

About ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate

ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate (PubChem CID 163016024) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate
PubChem CID163016024
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Nameethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate
SMILESCCCCCc1c2c(cc(O)c1C(=O)OCC)OC(C)(CCC=C(C)C)C=C2
InChIInChI=1S/C24H34O4/c1-6-8-9-12-19-18-13-15-24(5,14-10-11-17(3)4)28-21(18)16-20(25)22(19)23(26)27-7-2/h11,13,15-16,25H,6-10,12,14H2,1-5H3
InChIKeyYGAIMMZUHKEBLV-UHFFFAOYSA-N
XLogP6.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate
CID 101265973
7-butyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol
CID 154673208
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid
CID 130433429
2,8-dimethyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol
CID 167089283
5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid
CID 164591600
(2R)-2,7-dimethyl-2-(4-methylpent-3-enyl)chromen-6-ol
CID 134968550
1-[5,7-dimethoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]ethanone
CID 126659202
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane
CID 160826547
7-hex-5-ynyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol
CID 163298668
4-[[(2S)-3-methyl-1-[(2S)-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-yl]oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 166461127
(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid
CID 11696381
2-[2,7-dimethyl-2-(4-methylpent-3-enyl)-5-oxopyrano[3,2-c]pyridin-6-yl]acetic acid
CID 110091397

Frequently Asked Questions

What is the IUPAC name of ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate?
The IUPAC name of ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate (CID 163016024) is ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate.
What is the SMILES notation for ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate?
The canonical SMILES for ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate is CCCCCc1c2c(cc(O)c1C(=O)OCC)OC(C)(CCC=C(C)C)C=C2.
What is the InChIKey of ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate?
The InChIKey is YGAIMMZUHKEBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4/c1-6-8-9-12-19-18-13-15-24(5,14-10-11-17(3)4)28-21(18)16-20(25)22(19)23(26)27-7-2/h11,13,15-16,25H,6-10,12,14H2,1-5H3.
What are the key properties of ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate?
ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate has a molecular weight of 386.53 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate is sourced from PubChem (CID 163016024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).