2-hex-1-ynylnaphthalene;3-methoxyprop-2-enoic acid

C20H22O3 — CID 67737873

IUPAC2-hex-1-ynylnaphthalene;3-methoxyprop-2-enoic acid
SMILESCCCCC#Cc1ccc2ccccc2c1.COC=CC(=O)O
InChIInChI=1S/C16H16.C4H6O3/c1-2-3-4-5-8-14-11-12-15-9-6-7-10-16(15)13-14;1-7-3-2-4(5)6/h6-7,9-13H,2-4H2,1H3;2-3H,1H3,(H,5,6)
InChIKeyGPHXJPBFPVTJDV-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.61
Rot. Bonds4

About 2-hex-1-ynylnaphthalene;3-methoxyprop-2-enoic acid

2-hex-1-ynylnaphthalene;3-methoxyprop-2-enoic acid (PubChem CID 67737873) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-hex-1-ynylnaphthalene;3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-hex-1-ynylnaphthalene;3-methoxyprop-2-enoic acid
PubChem CID67737873
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name2-hex-1-ynylnaphthalene;3-methoxyprop-2-enoic acid
SMILESCCCCC#Cc1ccc2ccccc2c1.COC=CC(=O)O
InChIInChI=1S/C16H16.C4H6O3/c1-2-3-4-5-8-14-11-12-15-9-6-7-10-16(15)13-14;1-7-3-2-4(5)6/h6-7,9-13H,2-4H2,1H3;2-3H,1H3,(H,5,6)
InChIKeyGPHXJPBFPVTJDV-UHFFFAOYSA-N
XLogP4.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hex-1-ynylnaphthalene;3-methoxyprop-2-enoic acid?
The IUPAC name of 2-hex-1-ynylnaphthalene;3-methoxyprop-2-enoic acid (CID 67737873) is 2-hex-1-ynylnaphthalene;3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-hex-1-ynylnaphthalene;3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-hex-1-ynylnaphthalene;3-methoxyprop-2-enoic acid is CCCCC#Cc1ccc2ccccc2c1.COC=CC(=O)O.
What is the InChIKey of 2-hex-1-ynylnaphthalene;3-methoxyprop-2-enoic acid?
The InChIKey is GPHXJPBFPVTJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16.C4H6O3/c1-2-3-4-5-8-14-11-12-15-9-6-7-10-16(15)13-14;1-7-3-2-4(5)6/h6-7,9-13H,2-4H2,1H3;2-3H,1H3,(H,5,6).
What are the key properties of 2-hex-1-ynylnaphthalene;3-methoxyprop-2-enoic acid?
2-hex-1-ynylnaphthalene;3-methoxyprop-2-enoic acid has a molecular weight of 310.39 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-ynylnaphthalene;3-methoxyprop-2-enoic acid is sourced from PubChem (CID 67737873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).