2-(3,3-dimethylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid

C20H22O3 — CID 67737901

IUPAC2-(3,3-dimethylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid
SMILESCC(C)(C)C#Cc1ccc2ccccc2c1.COC=CC(=O)O
InChIInChI=1S/C16H16.C4H6O3/c1-16(2,3)11-10-13-8-9-14-6-4-5-7-15(14)12-13;1-7-3-2-4(5)6/h4-9,12H,1-3H3;2-3H,1H3,(H,5,6)
InChIKeyODXGBNKFBBEFMM-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.47
Rot. Bonds2

About 2-(3,3-dimethylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid

2-(3,3-dimethylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid (PubChem CID 67737901) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-(3,3-dimethylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid
PubChem CID67737901
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name2-(3,3-dimethylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid
SMILESCC(C)(C)C#Cc1ccc2ccccc2c1.COC=CC(=O)O
InChIInChI=1S/C16H16.C4H6O3/c1-16(2,3)11-10-13-8-9-14-6-4-5-7-15(14)12-13;1-7-3-2-4(5)6/h4-9,12H,1-3H3;2-3H,1H3,(H,5,6)
InChIKeyODXGBNKFBBEFMM-UHFFFAOYSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-(Naphthalen-2-ylmethyl)phenyl)acrylic acid
CID 9817405
(E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid
CID 44423900
3-(Naphth-2-yl)acrylic acid
CID 735835
3-(2-Naphthyl)prop-2-ynoic acid
CID 2834388
Methyl 3-(naphthalen-2-yl)prop-2-ynoate
CID 816856
(2E,4E,6E)-7-(5,8-dimethylnaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
CID 44371691
[(10E)-10-(naphthalen-2-ylmethylidene)cyclodeca-2,8-diyn-1-yl] acetate
CID 10426650
3-(Naphthalen-2-yl)acrylic acid
CID 607737
(2E,4E,6E,8E)-9-[6,6-dimethyl-2-(naphthalen-2-ylmethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 44579058
(2E,4E,6Z)-3,7-dimethyl-8-(7-methylnaphthalen-1-yl)octa-2,4,6-trienoic acid
CID 117072133
(E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoic acid
CID 10041696
methyl (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoate
CID 10336992

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid?
The IUPAC name of 2-(3,3-dimethylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid (CID 67737901) is 2-(3,3-dimethylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-(3,3-dimethylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-(3,3-dimethylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid is CC(C)(C)C#Cc1ccc2ccccc2c1.COC=CC(=O)O.
What is the InChIKey of 2-(3,3-dimethylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid?
The InChIKey is ODXGBNKFBBEFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16.C4H6O3/c1-16(2,3)11-10-13-8-9-14-6-4-5-7-15(14)12-13;1-7-3-2-4(5)6/h4-9,12H,1-3H3;2-3H,1H3,(H,5,6).
What are the key properties of 2-(3,3-dimethylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid?
2-(3,3-dimethylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid has a molecular weight of 310.39 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid is sourced from PubChem (CID 67737901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).