trans-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(1R)-1-(5-prop-2-ynylfuran-2-yl)prop-2-ynyl]cyclopropane-1-carboxylic acid

C20H22O3 — CID 88840253

IUPACtrans-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(1R)-1-(5-prop-2-ynylfuran-2-yl)prop-2-ynyl]cyclopropane-1-carboxylic acid
SMILESC#CCc1ccc([C@H](C#C)[C@]2(C(=O)O)[C@H](C=C(C)C)C2(C)C)o1
InChIInChI=1S/C20H22O3/c1-7-9-14-10-11-16(23-14)15(8-2)20(18(21)22)17(12-13(3)4)19(20,5)6/h1-2,10-12,15,17H,9H2,3-6H3,(H,21,22)/t15-,17+,20+/m0/s1
InChIKeyQRHLCQZTTORPMW-XAUMDUMWSA-N
MW310.39 g/mol
LogP3.87
Rot. Bonds5

About trans-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(1R)-1-(5-prop-2-ynylfuran-2-yl)prop-2-ynyl]cyclopropane-1-carboxylic acid

trans-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(1R)-1-(5-prop-2-ynylfuran-2-yl)prop-2-ynyl]cyclopropane-1-carboxylic acid (PubChem CID 88840253) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(1R)-1-(5-prop-2-ynylfuran-2-yl)prop-2-ynyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(1R)-1-(5-prop-2-ynylfuran-2-yl)prop-2-ynyl]cyclopropane-1-carboxylic acid
PubChem CID88840253
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Nametrans-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(1R)-1-(5-prop-2-ynylfuran-2-yl)prop-2-ynyl]cyclopropane-1-carboxylic acid
SMILESC#CCc1ccc([C@H](C#C)[C@]2(C(=O)O)[C@H](C=C(C)C)C2(C)C)o1
InChIInChI=1S/C20H22O3/c1-7-9-14-10-11-16(23-14)15(8-2)20(18(21)22)17(12-13(3)4)19(20,5)6/h1-2,10-12,15,17H,9H2,3-6H3,(H,21,22)/t15-,17+,20+/m0/s1
InChIKeyQRHLCQZTTORPMW-XAUMDUMWSA-N
XLogP3.87
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(1R)-1-(5-prop-2-ynylfuran-2-yl)prop-2-ynyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(1R)-1-(5-prop-2-ynylfuran-2-yl)prop-2-ynyl]cyclopropane-1-carboxylic acid (CID 88840253) is trans-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(1R)-1-(5-prop-2-ynylfuran-2-yl)prop-2-ynyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(1R)-1-(5-prop-2-ynylfuran-2-yl)prop-2-ynyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(1R)-1-(5-prop-2-ynylfuran-2-yl)prop-2-ynyl]cyclopropane-1-carboxylic acid is C#CCc1ccc([C@H](C#C)[C@]2(C(=O)O)[C@H](C=C(C)C)C2(C)C)o1.
What is the InChIKey of trans-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(1R)-1-(5-prop-2-ynylfuran-2-yl)prop-2-ynyl]cyclopropane-1-carboxylic acid?
The InChIKey is QRHLCQZTTORPMW-XAUMDUMWSA-N. The full InChI is InChI=1S/C20H22O3/c1-7-9-14-10-11-16(23-14)15(8-2)20(18(21)22)17(12-13(3)4)19(20,5)6/h1-2,10-12,15,17H,9H2,3-6H3,(H,21,22)/t15-,17+,20+/m0/s1.
What are the key properties of trans-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(1R)-1-(5-prop-2-ynylfuran-2-yl)prop-2-ynyl]cyclopropane-1-carboxylic acid?
trans-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(1R)-1-(5-prop-2-ynylfuran-2-yl)prop-2-ynyl]cyclopropane-1-carboxylic acid has a molecular weight of 310.39 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(1R)-1-(5-prop-2-ynylfuran-2-yl)prop-2-ynyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 88840253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).