3-methyl-5-(2-nonyl-2H-chromen-3-yl)penta-2,4-dienoic acid

C24H32O3 — CID 72957807

IUPAC3-methyl-5-(2-nonyl-2H-chromen-3-yl)penta-2,4-dienoic acid
SMILESCCCCCCCCCC1Oc2ccccc2C=C1C=CC(C)=CC(=O)O
InChIInChI=1S/C24H32O3/c1-3-4-5-6-7-8-9-13-23-21(16-15-19(2)17-24(25)26)18-20-12-10-11-14-22(20)27-23/h10-12,14-18,23H,3-9,13H2,1-2H3,(H,25,26)
InChIKeyVHJDTQXMJMPNBW-UHFFFAOYSA-N
MW368.52 g/mol
LogP6.56
Rot. Bonds11

About 3-methyl-5-(2-nonyl-2H-chromen-3-yl)penta-2,4-dienoic acid

3-methyl-5-(2-nonyl-2H-chromen-3-yl)penta-2,4-dienoic acid (PubChem CID 72957807) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is 3-methyl-5-(2-nonyl-2H-chromen-3-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name3-methyl-5-(2-nonyl-2H-chromen-3-yl)penta-2,4-dienoic acid
PubChem CID72957807
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name3-methyl-5-(2-nonyl-2H-chromen-3-yl)penta-2,4-dienoic acid
SMILESCCCCCCCCCC1Oc2ccccc2C=C1C=CC(C)=CC(=O)O
InChIInChI=1S/C24H32O3/c1-3-4-5-6-7-8-9-13-23-21(16-15-19(2)17-24(25)26)18-20-12-10-11-14-22(20)27-23/h10-12,14-18,23H,3-9,13H2,1-2H3,(H,25,26)
InChIKeyVHJDTQXMJMPNBW-UHFFFAOYSA-N
XLogP6.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1E,3E)-3-methylpenta-1,3-dienyl]-2-pentyl-2H-chromene
CID 141030772
2-undecyl-2H-chromene-3-carbaldehyde
CID 18185237
(3E,5E)-4-methyl-6-[2-(nonylamino)-2H-chromen-3-yl]hexa-3,5-dien-2-one
CID 21137847
(2Z,4E)-5-(2,2-dimethylchromen-3-yl)-3-methylpenta-2,4-dienoic acid
CID 11448602
(4E)-3-methyl-5-phenylpenta-2,4-dienoic acid
CID 774941
2-hexyl-4-methyl-3-[(E)-3-oxo-3-phenylprop-1-enyl]-2H-furan-5-one
CID 102522094
7-[2-(2-adamantyl)-2H-chromen-3-yl]-3-methylocta-2,4,6-trienoic acid
CID 173311484
(2E,4E)-5-(7-methoxy-3-pentyl-2,3-dihydro-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
CID 21137883
(2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoic acid
CID 774945
3-[(E)-prop-1-enyl]-2H-chromen-2-ol
CID 146369233
(2Z,4E)-5-(2-hydroxyphenyl)-3-methylpenta-2,4-dienoic acid
CID 15150197
3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid
CID 173400330

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-nonyl-2H-chromen-3-yl)penta-2,4-dienoic acid?
The IUPAC name of 3-methyl-5-(2-nonyl-2H-chromen-3-yl)penta-2,4-dienoic acid (CID 72957807) is 3-methyl-5-(2-nonyl-2H-chromen-3-yl)penta-2,4-dienoic acid.
What is the SMILES notation for 3-methyl-5-(2-nonyl-2H-chromen-3-yl)penta-2,4-dienoic acid?
The canonical SMILES for 3-methyl-5-(2-nonyl-2H-chromen-3-yl)penta-2,4-dienoic acid is CCCCCCCCCC1Oc2ccccc2C=C1C=CC(C)=CC(=O)O.
What is the InChIKey of 3-methyl-5-(2-nonyl-2H-chromen-3-yl)penta-2,4-dienoic acid?
The InChIKey is VHJDTQXMJMPNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c1-3-4-5-6-7-8-9-13-23-21(16-15-19(2)17-24(25)26)18-20-12-10-11-14-22(20)27-23/h10-12,14-18,23H,3-9,13H2,1-2H3,(H,25,26).
What are the key properties of 3-methyl-5-(2-nonyl-2H-chromen-3-yl)penta-2,4-dienoic acid?
3-methyl-5-(2-nonyl-2H-chromen-3-yl)penta-2,4-dienoic acid has a molecular weight of 368.52 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-nonyl-2H-chromen-3-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 72957807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).